1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one

C25H18Cl2F2N4O — CID 174666374

IUPAC1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one
SMILESO=C(C(Cc1ccnc(Cl)n1)c1ccc(F)cc1)C(Cc1ccnc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C25H18Cl2F2N4O/c26-24-30-11-9-19(32-24)13-21(15-1-5-17(28)6-2-15)23(34)22(16-3-7-18(29)8-4-16)14-20-10-12-31-25(27)33-20/h1-12,21-22H,13-14H2
InChIKeyBVFCMWJZZNNJKU-UHFFFAOYSA-N
MW499.35 g/mol
LogP5.77
Rot. Bonds8

About 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one

1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one (PubChem CID 174666374) has the molecular formula C25H18Cl2F2N4O and a molecular weight of 499.35 g/mol. Its IUPAC name is 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one
PubChem CID174666374
Molecular FormulaC25H18Cl2F2N4O
Molecular Weight499.35 g/mol
Exact Mass498.08
IUPAC Name1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one
SMILESO=C(C(Cc1ccnc(Cl)n1)c1ccc(F)cc1)C(Cc1ccnc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C25H18Cl2F2N4O/c26-24-30-11-9-19(32-24)13-21(15-1-5-17(28)6-2-15)23(34)22(16-3-7-18(29)8-4-16)14-20-10-12-31-25(27)33-20/h1-12,21-22H,13-14H2
InChIKeyBVFCMWJZZNNJKU-UHFFFAOYSA-N
XLogP5.77
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one 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 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
The IUPAC name of 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one (CID 174666374) is 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one is O=C(C(Cc1ccnc(Cl)n1)c1ccc(F)cc1)C(Cc1ccnc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
The InChIKey is BVFCMWJZZNNJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N4O/c26-24-30-11-9-19(32-24)13-21(15-1-5-17(28)6-2-15)23(34)22(16-3-7-18(29)8-4-16)14-20-10-12-31-25(27)33-20/h1-12,21-22H,13-14H2.
What are the key properties of 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one has a molecular weight of 499.35 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-chloropyrimidin-4-yl)-2,4-bis(4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 174666374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).