2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate

C104H108Cl2N18O13 — CID 159393774

IUPAC2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCOCC2)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCOCC1
InChIInChI=1S/C31H33N5O4.C30H31N5O4.C27H25ClN4O3.C16H19ClN4O2/c1-35(2)29-26(20-28(37)39-3)30(36-14-16-40-17-15-36)34-27(33-29)18-21-8-12-25(13-9-21)32-31(38)24-11-10-22-6-4-5-7-23(22)19-24;1-34(2)28-25(19-27(36)37)29(35-13-15-39-16-14-35)33-26(32-28)17-20-7-11-24(12-8-20)31-30(38)23-10-9-21-5-3-4-6-22(21)18-23;1-32(2)26-22(16-24(33)35-3)25(28)30-23(31-26)14-17-8-12-21(13-9-17)29-27(34)20-11-10-18-6-4-5-7-19(18)15-20;1-21(2)16-12(9-14(22)23-3)15(17)19-13(20-16)8-10-4-6-11(18)7-5-10/h4-13,19H,14-18,20H2,1-3H3,(H,32,38);3-12,18H,13-17,19H2,1-2H3,(H,31,38)(H,36,37);4-13,15H,14,16H2,1-3H3,(H,29,34);4-7H,8-9,18H2,1-3H3
InChIKeyLMLKXLPSNXGIPL-UHFFFAOYSA-N
MW1889.03 g/mol
LogP15.09
Rot. Bonds28

About 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate

2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate (PubChem CID 159393774) has the molecular formula C104H108Cl2N18O13 and a molecular weight of 1889.03 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate
PubChem CID159393774
Molecular FormulaC104H108Cl2N18O13
Molecular Weight1889.03 g/mol
Exact Mass1886.77
IUPAC Name2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCOCC2)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCOCC1
InChIInChI=1S/C31H33N5O4.C30H31N5O4.C27H25ClN4O3.C16H19ClN4O2/c1-35(2)29-26(20-28(37)39-3)30(36-14-16-40-17-15-36)34-27(33-29)18-21-8-12-25(13-9-21)32-31(38)24-11-10-22-6-4-5-7-23(22)19-24;1-34(2)28-25(19-27(36)37)29(35-13-15-39-16-14-35)33-26(32-28)17-20-7-11-24(12-8-20)31-30(38)23-10-9-21-5-3-4-6-22(21)18-23;1-32(2)26-22(16-24(33)35-3)25(28)30-23(31-26)14-17-8-12-21(13-9-17)29-27(34)20-11-10-18-6-4-5-7-19(18)15-20;1-21(2)16-12(9-14(22)23-3)15(17)19-13(20-16)8-10-4-6-11(18)7-5-10/h4-13,19H,14-18,20H2,1-3H3,(H,32,38);3-12,18H,13-17,19H2,1-2H3,(H,31,38)(H,36,37);4-13,15H,14,16H2,1-3H3,(H,29,34);4-7H,8-9,18H2,1-3H3
InChIKeyLMLKXLPSNXGIPL-UHFFFAOYSA-N
XLogP15.09
TPSA370.54 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.03
LogP ≤ 515.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
The IUPAC name of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate (CID 159393774) is 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCOCC2)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C.COC(=O)Cc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CCOCC1.
What is the InChIKey of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
The InChIKey is LMLKXLPSNXGIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4.C30H31N5O4.C27H25ClN4O3.C16H19ClN4O2/c1-35(2)29-26(20-28(37)39-3)30(36-14-16-40-17-15-36)34-27(33-29)18-21-8-12-25(13-9-21)32-31(38)24-11-10-22-6-4-5-7-23(22)19-24;1-34(2)28-25(19-27(36)37)29(35-13-15-39-16-14-35)33-26(32-28)17-20-7-11-24(12-8-20)31-30(38)23-10-9-21-5-3-4-6-22(21)18-23;1-32(2)26-22(16-24(33)35-3)25(28)30-23(31-26)14-17-8-12-21(13-9-17)29-27(34)20-11-10-18-6-4-5-7-19(18)15-20;1-21(2)16-12(9-14(22)23-3)15(17)19-13(20-16)8-10-4-6-11(18)7-5-10/h4-13,19H,14-18,20H2,1-3H3,(H,32,38);3-12,18H,13-17,19H2,1-2H3,(H,31,38)(H,36,37);4-13,15H,14,16H2,1-3H3,(H,29,34);4-7H,8-9,18H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate?
2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate has a molecular weight of 1889.03 g/mol, XLogP of 15.09, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;methyl 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 159393774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).