4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine

C25H27ClFN7O2 — CID 11497158

IUPAC4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCc1cc([N+](=O)[O-])cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C25H27ClFN7O2/c1-16-12-19(34(35)36)15-28-24(16)32-10-8-31(9-11-32)23-14-22(18-5-6-21(27)20(26)13-18)29-25(30-23)33-7-3-4-17(33)2/h5-6,12-15,17H,3-4,7-11H2,1-2H3
InChIKeyVEONSPPNNQTIIV-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.86
Rot. Bonds5

About 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine

4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 11497158) has the molecular formula C25H27ClFN7O2 and a molecular weight of 511.99 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
PubChem CID11497158
Molecular FormulaC25H27ClFN7O2
Molecular Weight511.99 g/mol
Exact Mass511.19
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCc1cc([N+](=O)[O-])cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C25H27ClFN7O2/c1-16-12-19(34(35)36)15-28-24(16)32-10-8-31(9-11-32)23-14-22(18-5-6-21(27)20(26)13-18)29-25(30-23)33-7-3-4-17(33)2/h5-6,12-15,17H,3-4,7-11H2,1-2H3
InChIKeyVEONSPPNNQTIIV-UHFFFAOYSA-N
XLogP4.86
TPSA91.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.86
H-Bond Donors ≤ 50
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'}

Analyze 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine (CID 11497158) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine is Cc1cc([N+](=O)[O-])cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCCC3C)n2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is VEONSPPNNQTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O2/c1-16-12-19(34(35)36)15-28-24(16)32-10-8-31(9-11-32)23-14-22(18-5-6-21(27)20(26)13-18)29-25(30-23)33-7-3-4-17(33)2/h5-6,12-15,17H,3-4,7-11H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine?
4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 511.99 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 11497158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).