2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C13H14F3N5OS — CID 77088476

IUPAC2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1ncsc1CCN(C)C(=O)c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N5OS/c1-7-9(23-6-19-7)3-4-21(2)11(22)8-5-18-12(17)20-10(8)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,17,18,20)
InChIKeyIKELONHONMVUSG-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.16
Rot. Bonds4

About 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 77088476) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID77088476
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1ncsc1CCN(C)C(=O)c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N5OS/c1-7-9(23-6-19-7)3-4-21(2)11(22)8-5-18-12(17)20-10(8)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,17,18,20)
InChIKeyIKELONHONMVUSG-UHFFFAOYSA-N
XLogP2.16
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 77088476) is 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is Cc1ncsc1CCN(C)C(=O)c1cnc(N)nc1C(F)(F)F.
What is the InChIKey of 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is IKELONHONMVUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-7-9(23-6-19-7)3-4-21(2)11(22)8-5-18-12(17)20-10(8)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,17,18,20).
What are the key properties of 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 77088476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).