6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

C12H11ClF2N4S — CID 139300165

IUPAC6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(Cl)cc(NC3CC(F)(F)C3)n2)n1
InChIInChI=1S/C12H11ClF2N4S/c1-6-5-20-11(16-6)10-18-8(13)2-9(19-10)17-7-3-12(14,15)4-7/h2,5,7H,3-4H2,1H3,(H,17,18,19)
InChIKeyFPVPWCGLZRMDRU-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.77
Rot. Bonds3

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

6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139300165) has the molecular formula C12H11ClF2N4S and a molecular weight of 316.76 g/mol. Its IUPAC name is 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID139300165
Molecular FormulaC12H11ClF2N4S
Molecular Weight316.76 g/mol
Exact Mass316.04
IUPAC Name6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCc1csc(-c2nc(Cl)cc(NC3CC(F)(F)C3)n2)n1
InChIInChI=1S/C12H11ClF2N4S/c1-6-5-20-11(16-6)10-18-8(13)2-9(19-10)17-7-3-12(14,15)4-7/h2,5,7H,3-4H2,1H3,(H,17,18,19)
InChIKeyFPVPWCGLZRMDRU-UHFFFAOYSA-N
XLogP3.77
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139300165) is 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is Cc1csc(-c2nc(Cl)cc(NC3CC(F)(F)C3)n2)n1.
What is the InChIKey of 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is FPVPWCGLZRMDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4S/c1-6-5-20-11(16-6)10-18-8(13)2-9(19-10)17-7-3-12(14,15)4-7/h2,5,7H,3-4H2,1H3,(H,17,18,19).
What are the key properties of 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 316.76 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3-difluorocyclobutyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139300165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).