4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine

C22H19N5O3 — CID 3097075

IUPAC4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(Nc2cccc3ccccc23)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O3/c1-14-20(27(28)29)21(24-18-11-5-6-13-19(18)30-2)26-22(23-14)25-17-12-7-9-15-8-3-4-10-16(15)17/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKeyPKHBYVHYISPVCK-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.34
Rot. Bonds6

About 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine

4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine (PubChem CID 3097075) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
PubChem CID3097075
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(Nc2cccc3ccccc23)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O3/c1-14-20(27(28)29)21(24-18-11-5-6-13-19(18)30-2)26-22(23-14)25-17-12-7-9-15-8-3-4-10-16(15)17/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKeyPKHBYVHYISPVCK-UHFFFAOYSA-N
XLogP5.34
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23732508
N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 3113552
2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
CID 57474633
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
4-N-(2-methoxyphenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509656
4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
6-methyl-5-nitro-2-N,4-N-dipyridin-2-ylpyrimidine-2,4-diamine
CID 4657246

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine (CID 3097075) is 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine is COc1ccccc1Nc1nc(Nc2cccc3ccccc23)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
The InChIKey is PKHBYVHYISPVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-20(27(28)29)21(24-18-11-5-6-13-19(18)30-2)26-22(23-14)25-17-12-7-9-15-8-3-4-10-16(15)17/h3-13H,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine has a molecular weight of 401.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3097075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).