2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine

C17H17ClN7O- — CID 143702076

IUPAC2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine
SMILESCc1cc(Cl)ccc1Nc1ncc(N[O-])c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H17ClN7O/c1-9-6-11(18)4-5-12(9)20-17-19-8-14(25-26)16(22-17)21-15-7-13(23-24-15)10-2-3-10/h4-8,10,25H,2-3H2,1H3,(H3,19,20,21,22,23,24)/q-1
InChIKeyKPSMOMYMIMQVGY-UHFFFAOYSA-N
MW370.82 g/mol
LogP4.44
Rot. Bonds6

About 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine

2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine (PubChem CID 143702076) has the molecular formula C17H17ClN7O- and a molecular weight of 370.82 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine
PubChem CID143702076
Molecular FormulaC17H17ClN7O-
Molecular Weight370.82 g/mol
Exact Mass370.12
IUPAC Name2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine
SMILESCc1cc(Cl)ccc1Nc1ncc(N[O-])c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H17ClN7O/c1-9-6-11(18)4-5-12(9)20-17-19-8-14(25-26)16(22-17)21-15-7-13(23-24-15)10-2-3-10/h4-8,10,25H,2-3H2,1H3,(H3,19,20,21,22,23,24)/q-1
InChIKeyKPSMOMYMIMQVGY-UHFFFAOYSA-N
XLogP4.44
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(2-phenylphenyl)pyrimidine-2,4-diamine
CID 143605466
2-N-(2-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,5-triamine
CID 59758138
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine
CID 59758113
5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59757961
5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59758133
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263883
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 59757986
7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
CID 68898803
5-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 68602988
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209
2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 58169245
5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methylthiophen-2-yl)pyrimidin-4-amine
CID 90383982

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine (CID 143702076) is 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine is Cc1cc(Cl)ccc1Nc1ncc(N[O-])c(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine?
The InChIKey is KPSMOMYMIMQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN7O/c1-9-6-11(18)4-5-12(9)20-17-19-8-14(25-26)16(22-17)21-15-7-13(23-24-15)10-2-3-10/h4-8,10,25H,2-3H2,1H3,(H3,19,20,21,22,23,24)/q-1.
What are the key properties of 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine?
2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine has a molecular weight of 370.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine is sourced from PubChem (CID 143702076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).