1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone

C17H20F2N4O2S — CID 139300206

IUPAC1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
SMILESCOc1c(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)nc1C(C)=O
InChIInChI=1S/C17H20F2N4O2S/c1-9-8-26-16(20-9)15-22-12(10(2)24)13(25-3)14(23-15)21-11-4-6-17(18,19)7-5-11/h8,11H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyBOFPLZQSMUCJNE-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.11
Rot. Bonds5

About 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone

1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone (PubChem CID 139300206) has the molecular formula C17H20F2N4O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
PubChem CID139300206
Molecular FormulaC17H20F2N4O2S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
SMILESCOc1c(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)nc1C(C)=O
InChIInChI=1S/C17H20F2N4O2S/c1-9-8-26-16(20-9)15-22-12(10(2)24)13(25-3)14(23-15)21-11-4-6-17(18,19)7-5-11/h8,11H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyBOFPLZQSMUCJNE-UHFFFAOYSA-N
XLogP4.11
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[(4,4-Difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
CID 132207097
1-[6-[(2,2-Difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
CID 139300536
N-(4,4-difluorocyclohexyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)-6-prop-1-en-2-ylpyrimidin-4-amine
CID 159686144

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone (CID 139300206) is 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone is COc1c(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)nc1C(C)=O.
What is the InChIKey of 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
The InChIKey is BOFPLZQSMUCJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2S/c1-9-8-26-16(20-9)15-22-12(10(2)24)13(25-3)14(23-15)21-11-4-6-17(18,19)7-5-11/h8,11H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone?
1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone has a molecular weight of 382.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 139300206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).