N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

C16H19F3N4S — CID 139300557

IUPACN-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)F)n2)n1
InChIInChI=1S/C16H19F3N4S/c1-9-8-24-15(20-9)14-21-11(10(2)17)7-13(23-14)22-12-5-3-4-6-16(12,18)19/h7-8,10,12H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyBFICJSCWZWKJNG-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.93
Rot. Bonds4

About N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139300557) has the molecular formula C16H19F3N4S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID139300557
Molecular FormulaC16H19F3N4S
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC NameN-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)F)n2)n1
InChIInChI=1S/C16H19F3N4S/c1-9-8-24-15(20-9)14-21-11(10(2)17)7-13(23-14)22-12-5-3-4-6-16(12,18)19/h7-8,10,12H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyBFICJSCWZWKJNG-UHFFFAOYSA-N
XLogP4.93
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139300557) is N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is Cc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)F)n2)n1.
What is the InChIKey of N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is BFICJSCWZWKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4S/c1-9-8-24-15(20-9)14-21-11(10(2)17)7-13(23-14)22-12-5-3-4-6-16(12,18)19/h7-8,10,12H,3-6H2,1-2H3,(H,21,22,23).
What are the key properties of N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 356.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139300557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).