N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

C13H16F2N4OS — CID 139319778

IUPACN-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCOc1cc(NCCC(C)(F)F)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C13H16F2N4OS/c1-8-7-21-12(17-8)11-18-9(6-10(19-11)20-3)16-5-4-13(2,14)15/h6-7H,4-5H2,1-3H3,(H,16,18,19)
InChIKeyBHQLSKORZFMCJK-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.37
Rot. Bonds6

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

N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139319778) has the molecular formula C13H16F2N4OS and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID139319778
Molecular FormulaC13H16F2N4OS
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC NameN-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCOc1cc(NCCC(C)(F)F)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C13H16F2N4OS/c1-8-7-21-12(17-8)11-18-9(6-10(19-11)20-3)16-5-4-13(2,14)15/h6-7H,4-5H2,1-3H3,(H,16,18,19)
InChIKeyBHQLSKORZFMCJK-UHFFFAOYSA-N
XLogP3.37
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139319778) is N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is COc1cc(NCCC(C)(F)F)nc(-c2nc(C)cs2)n1.
What is the InChIKey of N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is BHQLSKORZFMCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4OS/c1-8-7-21-12(17-8)11-18-9(6-10(19-11)20-3)16-5-4-13(2,14)15/h6-7H,4-5H2,1-3H3,(H,16,18,19).
What are the key properties of N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 314.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorobutyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139319778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).