5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide

C9H9ClF3N3O2S — CID 103726319

IUPAC5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(O)C(F)(F)F)n1
InChIInChI=1S/C9H9ClF3N3O2S/c1-19-8-15-2-4(10)6(16-8)7(18)14-3-5(17)9(11,12)13/h2,5,17H,3H2,1H3,(H,14,18)
InChIKeySAVQBTAUKKVKTQ-UHFFFAOYSA-N
MW315.70 g/mol
LogP1.50
Rot. Bonds4

About 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide

5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide (PubChem CID 103726319) has the molecular formula C9H9ClF3N3O2S and a molecular weight of 315.70 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
PubChem CID103726319
Molecular FormulaC9H9ClF3N3O2S
Molecular Weight315.70 g/mol
Exact Mass315.01
IUPAC Name5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(O)C(F)(F)F)n1
InChIInChI=1S/C9H9ClF3N3O2S/c1-19-8-15-2-4(10)6(16-8)7(18)14-3-5(17)9(11,12)13/h2,5,17H,3H2,1H3,(H,14,18)
InChIKeySAVQBTAUKKVKTQ-UHFFFAOYSA-N
XLogP1.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51935037
2,5-dichloro-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-4-carboxamide
CID 105056220
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 78975698

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide (CID 103726319) is 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCC(O)C(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide?
The InChIKey is SAVQBTAUKKVKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O2S/c1-19-8-15-2-4(10)6(16-8)7(18)14-3-5(17)9(11,12)13/h2,5,17H,3H2,1H3,(H,14,18).
What are the key properties of 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide?
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide has a molecular weight of 315.70 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 103726319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).