4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C12H13N5O4 — CID 2960174

IUPAC4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13N5O4/c1-20-8-4-3-7(5-9(8)21-2)16-12-10(17(18)19)11(13)14-6-15-12/h3-6H,1-2H3,(H3,13,14,15,16)
InChIKeyRIRIDYAIMIBUMQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.73
Rot. Bonds5

About 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 2960174) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID2960174
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13N5O4/c1-20-8-4-3-7(5-9(8)21-2)16-12-10(17(18)19)11(13)14-6-15-12/h3-6H,1-2H3,(H3,13,14,15,16)
InChIKeyRIRIDYAIMIBUMQ-UHFFFAOYSA-N
XLogP1.73
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80804524
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
CID 80757754
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 2960174) is 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is RIRIDYAIMIBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-20-8-4-3-7(5-9(8)21-2)16-12-10(17(18)19)11(13)14-6-15-12/h3-6H,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 291.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2960174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).