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

C17H22F2N4O2S — CID 139300469

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

1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol (PubChem CID 139300469) has the molecular formula C17H22F2N4O2S and a molecular weight of 384.45 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]ethanol.

Molecular Properties

• Compound Name: 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol
• PubChem CID: 139300469
• Molecular Formula: C17H22F2N4O2S
• Molecular Weight: 384.45 g/mol
• Exact Mass: 384.14
• IUPAC Name: 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol
• SMILES: COc1c(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)nc1C(C)O
• InChI: InChI=1S/C17H22F2N4O2S/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/h8,10-11,24H,4-7H2,1-3H3,(H,21,22,23)
• InChIKey: WNWWRSVWCZHMTO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.45
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]ethanol?

The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol (CID 139300469) is 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol.

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]ethanol?

The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol 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]ethanol?

The InChIKey is WNWWRSVWCZHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2S/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/h8,10-11,24H,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]ethanol?

1-[6-[(4,4-difluorocyclohexyl)amino]-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol has a molecular weight of 384.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 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]ethanol is sourced from PubChem (CID 139300469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).