6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one

C17H18Cl2F2N4O — CID 155165284

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one
SMILESCC1(N)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(C(F)F)n2)CC1
InChIInChI=1S/C17H18Cl2F2N4O/c1-17(22)5-7-24(8-6-17)12-9-13(26)25(16(23-12)15(20)21)11-4-2-3-10(18)14(11)19/h2-4,9,15H,5-8,22H2,1H3
InChIKeyGZBXSKZRKGPGIB-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.79
Rot. Bonds3

About 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one

6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one (PubChem CID 155165284) has the molecular formula C17H18Cl2F2N4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one
PubChem CID155165284
Molecular FormulaC17H18Cl2F2N4O
Molecular Weight403.26 g/mol
Exact Mass402.08
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one
SMILESCC1(N)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(C(F)F)n2)CC1
InChIInChI=1S/C17H18Cl2F2N4O/c1-17(22)5-7-24(8-6-17)12-9-13(26)25(16(23-12)15(20)21)11-4-2-3-10(18)14(11)19/h2-4,9,15H,5-8,22H2,1H3
InChIKeyGZBXSKZRKGPGIB-UHFFFAOYSA-N
XLogP3.79
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one (CID 155165284) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one is CC1(N)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(C(F)F)n2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
The InChIKey is GZBXSKZRKGPGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F2N4O/c1-17(22)5-7-24(8-6-17)12-9-13(26)25(16(23-12)15(20)21)11-4-2-3-10(18)14(11)19/h2-4,9,15H,5-8,22H2,1H3.
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one has a molecular weight of 403.26 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 155165284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).