2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine

C16H14ClN7O2 — CID 59757978

IUPAC2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2Cl)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H14ClN7O2/c17-10-3-1-2-4-11(10)19-16-18-8-13(24(25)26)15(21-16)20-14-7-12(22-23-14)9-5-6-9/h1-4,7-9H,5-6H2,(H3,18,19,20,21,22,23)
InChIKeyZAIXYKSMIWUXGX-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.13
Rot. Bonds6

About 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine

2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 59757978) has the molecular formula C16H14ClN7O2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID59757978
Molecular FormulaC16H14ClN7O2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2Cl)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H14ClN7O2/c17-10-3-1-2-4-11(10)19-16-18-8-13(24(25)26)15(21-16)20-14-7-12(22-23-14)9-5-6-9/h1-4,7-9H,5-6H2,(H3,18,19,20,21,22,23)
InChIKeyZAIXYKSMIWUXGX-UHFFFAOYSA-N
XLogP4.13
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.13
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine (CID 59757978) is 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccccc2Cl)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is ZAIXYKSMIWUXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O2/c17-10-3-1-2-4-11(10)19-16-18-8-13(24(25)26)15(21-16)20-14-7-12(22-23-14)9-5-6-9/h1-4,7-9H,5-6H2,(H3,18,19,20,21,22,23).
What are the key properties of 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 371.79 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 59757978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).