methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C112H118ClN19O16 — CID 158154915

IUPACmethyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCOC(=O)Cc1c(C)nc(Cc2ccc(N)cc2)nc1N1CCCC1.COC(=O)Cc1c(C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1.COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl.COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1.Cc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCC2)c1CC(=O)O
InChIInChI=1S/C30H30N4O3.C29H28N4O3.C19H22N4O4.C19H24N4O2.C15H14ClN3O4/c1-20-26(19-28(35)37-2)29(34-15-5-6-16-34)33-27(31-20)17-21-9-13-25(14-10-21)32-30(36)24-12-11-22-7-3-4-8-23(22)18-24;1-19-25(18-27(34)35)28(33-14-4-5-15-33)32-26(30-19)16-20-8-12-24(13-9-20)31-29(36)23-11-10-21-6-2-3-7-22(21)17-23;1-13-16(12-18(24)27-2)19(22-9-3-4-10-22)21-17(20-13)11-14-5-7-15(8-6-14)23(25)26;1-13-16(12-18(24)25-2)19(23-9-3-4-10-23)22-17(21-13)11-14-5-7-15(20)8-6-14;1-9-12(8-14(20)23-2)15(16)18-13(17-9)7-10-3-5-11(6-4-10)19(21)22/h3-4,7-14,18H,5-6,15-17,19H2,1-2H3,(H,32,36);2-3,6-13,17H,4-5,14-16,18H2,1H3,(H,31,36)(H,34,35);5-8H,3-4,9-12H2,1-2H3;5-8H,3-4,9-12,20H2,1-2H3;3-6H,7-8H2,1-2H3
InChIKeyFVOFAMBUDCSSHH-UHFFFAOYSA-N
MW2021.75 g/mol
LogP17.63
Rot. Bonds30

About methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 158154915) has the molecular formula C112H118ClN19O16 and a molecular weight of 2021.75 g/mol. Its IUPAC name is methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Namemethyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID158154915
Molecular FormulaC112H118ClN19O16
Molecular Weight2021.75 g/mol
Exact Mass2019.87
IUPAC Namemethyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCOC(=O)Cc1c(C)nc(Cc2ccc(N)cc2)nc1N1CCCC1.COC(=O)Cc1c(C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1.COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl.COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1.Cc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCC2)c1CC(=O)O
InChIInChI=1S/C30H30N4O3.C29H28N4O3.C19H22N4O4.C19H24N4O2.C15H14ClN3O4/c1-20-26(19-28(35)37-2)29(34-15-5-6-16-34)33-27(31-20)17-21-9-13-25(14-10-21)32-30(36)24-12-11-22-7-3-4-8-23(22)18-24;1-19-25(18-27(34)35)28(33-14-4-5-15-33)32-26(30-19)16-20-8-12-24(13-9-20)31-29(36)23-11-10-21-6-2-3-7-22(21)17-23;1-13-16(12-18(24)27-2)19(22-9-3-4-10-22)21-17(20-13)11-14-5-7-15(8-6-14)23(25)26;1-13-16(12-18(24)25-2)19(23-9-3-4-10-23)22-17(21-13)11-14-5-7-15(20)8-6-14;1-9-12(8-14(20)23-2)15(16)18-13(17-9)7-10-3-5-11(6-4-10)19(21)22/h3-4,7-14,18H,5-6,15-17,19H2,1-2H3,(H,32,36);2-3,6-13,17H,4-5,14-16,18H2,1H3,(H,31,36)(H,34,35);5-8H,3-4,9-12H2,1-2H3;5-8H,3-4,9-12,20H2,1-2H3;3-6H,7-8H2,1-2H3
InChIKeyFVOFAMBUDCSSHH-UHFFFAOYSA-N
XLogP17.63
TPSA454.86 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.75
LogP ≤ 517.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 158154915) is methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is COC(=O)Cc1c(C)nc(Cc2ccc(N)cc2)nc1N1CCCC1.COC(=O)Cc1c(C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCCC1.COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl.COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1.Cc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCC2)c1CC(=O)O.
What is the InChIKey of methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is FVOFAMBUDCSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.C29H28N4O3.C19H22N4O4.C19H24N4O2.C15H14ClN3O4/c1-20-26(19-28(35)37-2)29(34-15-5-6-16-34)33-27(31-20)17-21-9-13-25(14-10-21)32-30(36)24-12-11-22-7-3-4-8-23(22)18-24;1-19-25(18-27(34)35)28(33-14-4-5-15-33)32-26(30-19)16-20-8-12-24(13-9-20)31-29(36)23-11-10-21-6-2-3-7-22(21)17-23;1-13-16(12-18(24)27-2)19(22-9-3-4-10-22)21-17(20-13)11-14-5-7-15(8-6-14)23(25)26;1-13-16(12-18(24)25-2)19(23-9-3-4-10-23)22-17(21-13)11-14-5-7-15(20)8-6-14;1-9-12(8-14(20)23-2)15(16)18-13(17-9)7-10-3-5-11(6-4-10)19(21)22/h3-4,7-14,18H,5-6,15-17,19H2,1-2H3,(H,32,36);2-3,6-13,17H,4-5,14-16,18H2,1H3,(H,31,36)(H,34,35);5-8H,3-4,9-12H2,1-2H3;5-8H,3-4,9-12,20H2,1-2H3;3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 2021.75 g/mol, XLogP of 17.63, 30 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-aminophenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate;2-[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158154915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).