4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

C23H19N5O4 — CID 22532353

IUPAC4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccccc1Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H19N5O4/c1-31-20-10-6-5-9-19(20)27-23-21(28(29)30)22(24-15-25-23)26-16-11-13-18(14-12-16)32-17-7-3-2-4-8-17/h2-15H,1H3,(H2,24,25,26,27)
InChIKeyDVXYZVCBTZRBES-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.67
Rot. Bonds8

About 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine

4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 22532353) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID22532353
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccccc1Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H19N5O4/c1-31-20-10-6-5-9-19(20)27-23-21(28(29)30)22(24-15-25-23)26-16-11-13-18(14-12-16)32-17-7-3-2-4-8-17/h2-15H,1H3,(H2,24,25,26,27)
InChIKeyDVXYZVCBTZRBES-UHFFFAOYSA-N
XLogP5.67
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.67
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

5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532268
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 22532353) is 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is COc1ccccc1Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is DVXYZVCBTZRBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-31-20-10-6-5-9-19(20)27-23-21(28(29)30)22(24-15-25-23)26-16-11-13-18(14-12-16)32-17-7-3-2-4-8-17/h2-15H,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 429.44 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22532353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).