4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine

C13H13ClN6O2 — CID 23477405

IUPAC4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H13ClN6O2/c14-12-11(20(21)22)13(17-9-16-12)19-7-5-18(6-8-19)10-3-1-2-4-15-10/h1-4,9H,5-8H2
InChIKeyCNRDHYAHQFPAHY-UHFFFAOYSA-N
MW320.74 g/mol
LogP1.76
Rot. Bonds3

About 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine

4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine (PubChem CID 23477405) has the molecular formula C13H13ClN6O2 and a molecular weight of 320.74 g/mol. Its IUPAC name is 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
PubChem CID23477405
Molecular FormulaC13H13ClN6O2
Molecular Weight320.74 g/mol
Exact Mass320.08
IUPAC Name4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H13ClN6O2/c14-12-11(20(21)22)13(17-9-16-12)19-7-5-18(6-8-19)10-3-1-2-4-15-10/h1-4,9H,5-8H2
InChIKeyCNRDHYAHQFPAHY-UHFFFAOYSA-N
XLogP1.76
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 51.76
H-Bond Donors ≤ 50
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'}

Analyze 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 108775294
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
4-(2-methylpiperidin-1-yl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23492185
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3610686

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine (CID 23477405) is 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine is O=[N+]([O-])c1c(Cl)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine?
The InChIKey is CNRDHYAHQFPAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O2/c14-12-11(20(21)22)13(17-9-16-12)19-7-5-18(6-8-19)10-3-1-2-4-15-10/h1-4,9H,5-8H2.
What are the key properties of 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine?
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine has a molecular weight of 320.74 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 23477405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).