N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C32H28N10O2 — CID 157081838

IUPACN-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C16H13N5O2.C16H15N5/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21)
InChIKeyADQGNGMIUDOGAY-UHFFFAOYSA-N
MW584.64 g/mol
LogP6.67
Rot. Bonds7

About N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 157081838) has the molecular formula C32H28N10O2 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID157081838
Molecular FormulaC32H28N10O2
Molecular Weight584.64 g/mol
Exact Mass584.24
IUPAC NameN-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C16H13N5O2.C16H15N5/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21)
InChIKeyADQGNGMIUDOGAY-UHFFFAOYSA-N
XLogP6.67
TPSA170.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

7-Amino-4-(3-nitroanilino)pyrido[4,3-d]pyrimidine
CID 5328053
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8c
CID 6539307
Imatinib amine
CID 9965429
2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149
(3-Nitro-phenyl)-(4-pyridin-3-yl-pyrimidin-2-yl)-amine
CID 9860872
N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335004
N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335007
(E)-N-hydroxy-3-(4-((4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenylamino)methyl)phenyl)acrylamide
CID 42625508
4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328078
7-nitro-N-phenylquinazolin-4-amine
CID 5328196
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 1187253
1-[4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-3-(3-pyrrolidin-1-yl-phenyl)-urea
CID 11488124

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 157081838) is N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is ADQGNGMIUDOGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2.C16H15N5/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21).
What are the key properties of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 584.64 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 157081838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).