[4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone

C17H16Cl2F2N4O — CID 165432904

IUPAC[4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(F)F)n1
InChIInChI=1S/C17H16Cl2F2N4O/c1-10-22-12(16(20)21)9-13(23-10)17(26)25-7-5-24(6-8-25)14-4-2-3-11(18)15(14)19/h2-4,9,16H,5-8H2,1H3
InChIKeyDVYJPLLWNRBCRN-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.99
Rot. Bonds3

About [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone

[4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone (PubChem CID 165432904) has the molecular formula C17H16Cl2F2N4O and a molecular weight of 401.24 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone
PubChem CID165432904
Molecular FormulaC17H16Cl2F2N4O
Molecular Weight401.24 g/mol
Exact Mass400.07
IUPAC Name[4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(F)F)n1
InChIInChI=1S/C17H16Cl2F2N4O/c1-10-22-12(16(20)21)9-13(23-10)17(26)25-7-5-24(6-8-25)14-4-2-3-11(18)15(14)19/h2-4,9,16H,5-8H2,1H3
InChIKeyDVYJPLLWNRBCRN-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone with MolForge

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Related Compounds

[6-(difluoromethyl)-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 165431443
[6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362934
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365384
[4-(2,3-dichlorophenyl)piperazin-1-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 90573947
[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 109360829
[4-(2,3-dichlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 113080480
[4-(2,3-dichlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113080481
[4-(2-fluorophenyl)piperazin-1-yl]-[2-methyl-6-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109361222
[6-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363660
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone (CID 165432904) is [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone is Cc1nc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(F)F)n1.
What is the InChIKey of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is DVYJPLLWNRBCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F2N4O/c1-10-22-12(16(20)21)9-13(23-10)17(26)25-7-5-24(6-8-25)14-4-2-3-11(18)15(14)19/h2-4,9,16H,5-8H2,1H3.
What are the key properties of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone?
[4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 401.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)piperazin-1-yl]-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 165432904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).