1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone

C16H18F2N4OS — CID 139300536

IUPAC1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(NC2CCCCC2(F)F)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C16H18F2N4OS/c1-9-8-24-15(19-9)14-20-11(10(2)23)7-13(22-14)21-12-5-3-4-6-16(12,17)18/h7-8,12H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyQLBJMXLXHNHGGW-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.10
Rot. Bonds4

About 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone

1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone (PubChem CID 139300536) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
PubChem CID139300536
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(NC2CCCCC2(F)F)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C16H18F2N4OS/c1-9-8-24-15(19-9)14-20-11(10(2)23)7-13(22-14)21-12-5-3-4-6-16(12,17)18/h7-8,12H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyQLBJMXLXHNHGGW-UHFFFAOYSA-N
XLogP4.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone (CID 139300536) is 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone is CC(=O)c1cc(NC2CCCCC2(F)F)nc(-c2nc(C)cs2)n1.
What is the InChIKey of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
The InChIKey is QLBJMXLXHNHGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-9-8-24-15(19-9)14-20-11(10(2)23)7-13(22-14)21-12-5-3-4-6-16(12,17)18/h7-8,12H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone has a molecular weight of 352.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 139300536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).