N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide

C24H21ClN8O3 — CID 59758067

IUPACN-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1nc(Nc2ccccc2Cl)nc(Nc2cc(C3CC3)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN8O3/c25-16-8-4-5-9-17(16)27-24-29-20(23(34)26-13-14-6-2-1-3-7-14)21(33(35)36)22(30-24)28-19-12-18(31-32-19)15-10-11-15/h1-9,12,15H,10-11,13H2,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyFBSAJJIWNNMWLC-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.06
Rot. Bonds9

About N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide

N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide (PubChem CID 59758067) has the molecular formula C24H21ClN8O3 and a molecular weight of 504.94 g/mol. Its IUPAC name is N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide
PubChem CID59758067
Molecular FormulaC24H21ClN8O3
Molecular Weight504.94 g/mol
Exact Mass504.14
IUPAC NameN-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1nc(Nc2ccccc2Cl)nc(Nc2cc(C3CC3)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN8O3/c25-16-8-4-5-9-17(16)27-24-29-20(23(34)26-13-14-6-2-1-3-7-14)21(33(35)36)22(30-24)28-19-12-18(31-32-19)15-10-11-15/h1-9,12,15H,10-11,13H2,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyFBSAJJIWNNMWLC-UHFFFAOYSA-N
XLogP5.06
TPSA150.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.06
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide (CID 59758067) is N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide is O=C(NCc1ccccc1)c1nc(Nc2ccccc2Cl)nc(Nc2cc(C3CC3)[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide?
The InChIKey is FBSAJJIWNNMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O3/c25-16-8-4-5-9-17(16)27-24-29-20(23(34)26-13-14-6-2-1-3-7-14)21(33(35)36)22(30-24)28-19-12-18(31-32-19)15-10-11-15/h1-9,12,15H,10-11,13H2,(H,26,34)(H3,27,28,29,30,31,32).
What are the key properties of N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide?
N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide has a molecular weight of 504.94 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-chloroanilino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidine-4-carboxamide is sourced from PubChem (CID 59758067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).