2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine

C17H19N7O2 — CID 23938396

IUPAC2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1n[nH]c(C)c1Nc1nc(C)c([N+](=O)[O-])c(N(C)c2ccccc2)n1
InChIInChI=1S/C17H19N7O2/c1-10-14(11(2)22-21-10)19-17-18-12(3)15(24(25)26)16(20-17)23(4)13-8-6-5-7-9-13/h5-9H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyAMBNKTWQIPCBJM-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.54
Rot. Bonds5

About 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine

2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 23938396) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
PubChem CID23938396
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1n[nH]c(C)c1Nc1nc(C)c([N+](=O)[O-])c(N(C)c2ccccc2)n1
InChIInChI=1S/C17H19N7O2/c1-10-14(11(2)22-21-10)19-17-18-12(3)15(24(25)26)16(20-17)23(4)13-8-6-5-7-9-13/h5-9H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyAMBNKTWQIPCBJM-UHFFFAOYSA-N
XLogP3.54
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.54
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

4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 3122465
2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 4298093
2-N-cyclohexyl-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 4644268
(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate
CID 7452741
4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 3095794
2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
CID 136650976
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 43547583
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
2-chloro-N-methyl-5-nitro-N-phenyl-6-(2-phenylethenyl)pyrimidin-4-amine
CID 3090149

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine (CID 23938396) is 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine is Cc1n[nH]c(C)c1Nc1nc(C)c([N+](=O)[O-])c(N(C)c2ccccc2)n1.
What is the InChIKey of 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is AMBNKTWQIPCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-10-14(11(2)22-21-10)19-17-18-12(3)15(24(25)26)16(20-17)23(4)13-8-6-5-7-9-13/h5-9H,1-4H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 353.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 23938396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).