2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole

C16H19F2N3S — CID 158892163

IUPAC2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole
SMILESCc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C16H19F2N3S/c1-10-7-13(8-12-3-5-16(17,18)6-4-12)21-14(19-10)15-20-11(2)9-22-15/h7,9,12H,3-6,8H2,1-2H3
InChIKeyJEJHVWVSACYQMG-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.58
Rot. Bonds3

About 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole

2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole (PubChem CID 158892163) has the molecular formula C16H19F2N3S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole
PubChem CID158892163
Molecular FormulaC16H19F2N3S
Molecular Weight323.41 g/mol
Exact Mass323.13
IUPAC Name2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole
SMILESCc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C16H19F2N3S/c1-10-7-13(8-12-3-5-16(17,18)6-4-12)21-14(19-10)15-20-11(2)9-22-15/h7,9,12H,3-6,8H2,1-2H3
InChIKeyJEJHVWVSACYQMG-UHFFFAOYSA-N
XLogP4.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole (CID 158892163) is 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole is Cc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)n1.
What is the InChIKey of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is JEJHVWVSACYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3S/c1-10-7-13(8-12-3-5-16(17,18)6-4-12)21-14(19-10)15-20-11(2)9-22-15/h7,9,12H,3-6,8H2,1-2H3.
What are the key properties of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole?
2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 323.41 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 158892163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).