1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone

C16H24F2N4O — CID 153293101

IUPAC1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)c(C(C)C)c(C(C)(F)F)n2)CC1
InChIInChI=1S/C16H24F2N4O/c1-10(2)13-11(3)19-15(20-14(13)16(5,17)18)22-8-6-21(7-9-22)12(4)23/h10H,6-9H2,1-5H3
InChIKeyBRJFZKGDCXFYAC-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.69
Rot. Bonds3

About 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 153293101) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID153293101
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)c(C(C)C)c(C(C)(F)F)n2)CC1
InChIInChI=1S/C16H24F2N4O/c1-10(2)13-11(3)19-15(20-14(13)16(5,17)18)22-8-6-21(7-9-22)12(4)23/h10H,6-9H2,1-5H3
InChIKeyBRJFZKGDCXFYAC-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92621633
2-[4-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-N,N-diethylacetamide
CID 92621709
2-(Dimethylamino)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95824567
2-(Dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404613
1-(4-methyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 97514917
N,N,4-trimethyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 97514924
2-(Dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97515597
2-Methyl-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propan-1-one
CID 97515743
2-Ethyl-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)butan-1-one
CID 97515755
2-[3-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-N,N-diethylacetamide
CID 110263460
Sdccgsbi-0658382.P001
CID 17382096
(2S)-2-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]amino]-1-piperidin-1-ylpropan-1-one
CID 96563196

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone (CID 153293101) is 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)c(C(C)C)c(C(C)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is BRJFZKGDCXFYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O/c1-10(2)13-11(3)19-15(20-14(13)16(5,17)18)22-8-6-21(7-9-22)12(4)23/h10H,6-9H2,1-5H3.
What are the key properties of 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 326.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 153293101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).