5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C15H16ClF2N5O — CID 137291594

IUPAC5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCC(F)(F)C1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C15H16ClF2N5O/c1-15(17,18)10-8-23(7-6-20-10)13-11(16)14(24)22-12(21-13)9-2-4-19-5-3-9/h2-5,10,20H,6-8H2,1H3,(H,21,22,24)
InChIKeyRJWAZZZUWGDEDS-UHFFFAOYSA-N
MW355.78 g/mol
LogP1.92
Rot. Bonds3

About 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137291594) has the molecular formula C15H16ClF2N5O and a molecular weight of 355.78 g/mol. Its IUPAC name is 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID137291594
Molecular FormulaC15H16ClF2N5O
Molecular Weight355.78 g/mol
Exact Mass355.10
IUPAC Name5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCC(F)(F)C1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C15H16ClF2N5O/c1-15(17,18)10-8-23(7-6-20-10)13-11(16)14(24)22-12(21-13)9-2-4-19-5-3-9/h2-5,10,20H,6-8H2,1H3,(H,21,22,24)
InChIKeyRJWAZZZUWGDEDS-UHFFFAOYSA-N
XLogP1.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-pyridin-4-yl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137291610
5-chloro-4-[(3S)-3-(2-hydroxypropan-2-yl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291672
4-[(3S)-3-tert-butylpiperazin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291591
5-chloro-4-[(3S)-3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291548
5-chloro-4-[2-(2-methylpropyl)morpholin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291499
1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 137291501
5-chloro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137291463
5-chloro-4-[(3Z)-3-(2-hydroxyethylidene)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 142309363
5-chloro-4-[(2S)-2-(2-hydroxypropan-2-yl)piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 146521380
5-chloro-4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137289020
(2R)-1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 137291643
bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 158854766

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 137291594) is 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is CC(F)(F)C1CN(c2nc(-c3ccncc3)[nH]c(=O)c2Cl)CCN1.
What is the InChIKey of 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is RJWAZZZUWGDEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N5O/c1-15(17,18)10-8-23(7-6-20-10)13-11(16)14(24)22-12(21-13)9-2-4-19-5-3-9/h2-5,10,20H,6-8H2,1H3,(H,21,22,24).
What are the key properties of 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 355.78 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(1,1-difluoroethyl)piperazin-1-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137291594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).