5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

C14H11ClN6O2 — CID 171352788

IUPAC5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2Cl)cn1
InChIInChI=1S/C14H11ClN6O2/c1-20-8-9(6-17-20)13-12(15)7-16-14(19-13)18-10-3-2-4-11(5-10)21(22)23/h2-8H,1H3,(H,16,18,19)
InChIKeyJRIRZRKQLLTDJG-UHFFFAOYSA-N
MW330.74 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 171352788) has the molecular formula C14H11ClN6O2 and a molecular weight of 330.74 g/mol. Its IUPAC name is 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID171352788
Molecular FormulaC14H11ClN6O2
Molecular Weight330.74 g/mol
Exact Mass330.06
IUPAC Name5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2Cl)cn1
InChIInChI=1S/C14H11ClN6O2/c1-20-8-9(6-17-20)13-12(15)7-16-14(19-13)18-10-3-2-4-11(5-10)21(22)23/h2-8H,1H3,(H,16,18,19)
InChIKeyJRIRZRKQLLTDJG-UHFFFAOYSA-N
XLogP3.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
7-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)-1,5-naphthyridin-2-amine
CID 90288925
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
CID 167428511
5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
CID 155646201
5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078637
N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141044002
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
CID 78840623
1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
CID 117078761
4-(3,5-dinitrophenyl)-1-methylpyrazole
CID 121277839
5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
CID 146401636
2-chloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 46844785

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine (CID 171352788) is 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is Cn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2Cl)cn1.
What is the InChIKey of 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is JRIRZRKQLLTDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2/c1-20-8-9(6-17-20)13-12(15)7-16-14(19-13)18-10-3-2-4-11(5-10)21(22)23/h2-8H,1H3,(H,16,18,19).
What are the key properties of 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 330.74 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 171352788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).