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

C16H20F2N4OS — CID 139300553

IUPAC1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol
SMILESCc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)O)n2)n1
InChIInChI=1S/C16H20F2N4OS/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/h7-8,10,12,23H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyBYAVFFPOSRYFAF-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.95
Rot. Bonds4

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

1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol (PubChem CID 139300553) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol
PubChem CID139300553
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol
SMILESCc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)O)n2)n1
InChIInChI=1S/C16H20F2N4OS/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/h7-8,10,12,23H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyBYAVFFPOSRYFAF-UHFFFAOYSA-N
XLogP3.95
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
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]ethanol?
The IUPAC name of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol (CID 139300553) is 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol.
What is the SMILES notation for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol?
The canonical SMILES for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol is Cc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)O)n2)n1.
What is the InChIKey of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol?
The InChIKey is BYAVFFPOSRYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/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/h7-8,10,12,23H,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]ethanol?
1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanol has a molecular weight of 354.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 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]ethanol is sourced from PubChem (CID 139300553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).