5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C15H15ClF3N5O — CID 137291647

IUPAC5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN(CC(F)F)CC2)c1Cl
InChIInChI=1S/C15H15ClF3N5O/c16-12-14(24-5-3-23(4-6-24)8-10(17)18)21-13(22-15(12)25)9-1-2-20-11(19)7-9/h1-2,7,10H,3-6,8H2,(H,21,22,25)
InChIKeyMJGABNDVAZLCIB-UHFFFAOYSA-N
MW373.77 g/mol
LogP2.01
Rot. Bonds4

About 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291647) has the molecular formula C15H15ClF3N5O and a molecular weight of 373.77 g/mol. Its IUPAC name is 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291647
Molecular FormulaC15H15ClF3N5O
Molecular Weight373.77 g/mol
Exact Mass373.09
IUPAC Name5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN(CC(F)F)CC2)c1Cl
InChIInChI=1S/C15H15ClF3N5O/c16-12-14(24-5-3-23(4-6-24)8-10(17)18)21-13(22-15(12)25)9-1-2-20-11(19)7-9/h1-2,7,10H,3-6,8H2,(H,21,22,25)
InChIKeyMJGABNDVAZLCIB-UHFFFAOYSA-N
XLogP2.01
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291647) is 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN(CC(F)F)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is MJGABNDVAZLCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O/c16-12-14(24-5-3-23(4-6-24)8-10(17)18)21-13(22-15(12)25)9-1-2-20-11(19)7-9/h1-2,7,10H,3-6,8H2,(H,21,22,25).
What are the key properties of 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 373.77 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).