N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C12H12F3N5OS — CID 167938587

IUPACN-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESNCCC(NC(=O)c1cnc(-c2ncccn2)s1)C(F)(F)F
InChIInChI=1S/C12H12F3N5OS/c13-12(14,15)8(2-3-16)20-10(21)7-6-19-11(22-7)9-17-4-1-5-18-9/h1,4-6,8H,2-3,16H2,(H,20,21)
InChIKeyPKWJBXVSLDWPOC-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.61
Rot. Bonds5

About N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 167938587) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID167938587
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC NameN-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESNCCC(NC(=O)c1cnc(-c2ncccn2)s1)C(F)(F)F
InChIInChI=1S/C12H12F3N5OS/c13-12(14,15)8(2-3-16)20-10(21)7-6-19-11(22-7)9-17-4-1-5-18-9/h1,4-6,8H,2-3,16H2,(H,20,21)
InChIKeyPKWJBXVSLDWPOC-UHFFFAOYSA-N
XLogP1.61
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 167938587) is N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is NCCC(NC(=O)c1cnc(-c2ncccn2)s1)C(F)(F)F.
What is the InChIKey of N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is PKWJBXVSLDWPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c13-12(14,15)8(2-3-16)20-10(21)7-6-19-11(22-7)9-17-4-1-5-18-9/h1,4-6,8H,2-3,16H2,(H,20,21).
What are the key properties of N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167938587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).