methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate

C32H36Cl2N8O6 — CID 158537181

IUPACmethyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C
InChIInChI=1S/C16H17ClN4O4.C16H19ClN4O2/c1-20(2)16-12(9-14(22)25-3)15(17)18-13(19-16)8-10-4-6-11(7-5-10)21(23)24;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/h4-7H,8-9H2,1-3H3;4-7H,8-9,18H2,1-3H3
InChIKeyHOBUXJRVNHPZIH-UHFFFAOYSA-N
MW699.60 g/mol
LogP4.49
Rot. Bonds11

About methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate

methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate (PubChem CID 158537181) has the molecular formula C32H36Cl2N8O6 and a molecular weight of 699.60 g/mol. Its IUPAC name is methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
PubChem CID158537181
Molecular FormulaC32H36Cl2N8O6
Molecular Weight699.60 g/mol
Exact Mass698.21
IUPAC Namemethyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C
InChIInChI=1S/C16H17ClN4O4.C16H19ClN4O2/c1-20(2)16-12(9-14(22)25-3)15(17)18-13(19-16)8-10-4-6-11(7-5-10)21(23)24;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/h4-7H,8-9H2,1-3H3;4-7H,8-9,18H2,1-3H3
InChIKeyHOBUXJRVNHPZIH-UHFFFAOYSA-N
XLogP4.49
TPSA179.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate (CID 158537181) is methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate is COC(=O)Cc1c(Cl)nc(Cc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N(C)C.
What is the InChIKey of methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
The InChIKey is HOBUXJRVNHPZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4.C16H19ClN4O2/c1-20(2)16-12(9-14(22)25-3)15(17)18-13(19-16)8-10-4-6-11(7-5-10)21(23)24;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/h4-7H,8-9H2,1-3H3;4-7H,8-9,18H2,1-3H3.
What are the key properties of methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate has a molecular weight of 699.60 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-aminophenyl)methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 158537181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).