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

C18H22F2N4S — CID 139300127

IUPAC6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCC3)n2)n1
InChIInChI=1S/C18H22F2N4S/c1-11-10-25-17(21-11)16-23-14(12-3-2-4-12)9-15(24-16)22-13-5-7-18(19,20)8-6-13/h9-10,12-13H,2-8H2,1H3,(H,22,23,24)
InChIKeyBZDGUUYHTLUIQY-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.17
Rot. Bonds4

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

6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139300127) has the molecular formula C18H22F2N4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID139300127
Molecular FormulaC18H22F2N4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCC3)n2)n1
InChIInChI=1S/C18H22F2N4S/c1-11-10-25-17(21-11)16-23-14(12-3-2-4-12)9-15(24-16)22-13-5-7-18(19,20)8-6-13/h9-10,12-13H,2-8H2,1H3,(H,22,23,24)
InChIKeyBZDGUUYHTLUIQY-UHFFFAOYSA-N
XLogP5.17
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139300127) is 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is Cc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCC3)n2)n1.
What is the InChIKey of 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is BZDGUUYHTLUIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4S/c1-11-10-25-17(21-11)16-23-14(12-3-2-4-12)9-15(24-16)22-13-5-7-18(19,20)8-6-13/h9-10,12-13H,2-8H2,1H3,(H,22,23,24).
What are the key properties of 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 364.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139300127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).