5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide

C9H10ClF2N3O2S — CID 113472142

IUPAC5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(F)(F)CO)n1
InChIInChI=1S/C9H10ClF2N3O2S/c1-18-8-13-2-5(10)6(15-8)7(17)14-3-9(11,12)4-16/h2,16H,3-4H2,1H3,(H,14,17)
InChIKeyXMXMSQHLSUGSJS-UHFFFAOYSA-N
MW297.71 g/mol
LogP1.21
Rot. Bonds5

About 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 113472142) has the molecular formula C9H10ClF2N3O2S and a molecular weight of 297.71 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID113472142
Molecular FormulaC9H10ClF2N3O2S
Molecular Weight297.71 g/mol
Exact Mass297.02
IUPAC Name5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(F)(F)CO)n1
InChIInChI=1S/C9H10ClF2N3O2S/c1-18-8-13-2-5(10)6(15-8)7(17)14-3-9(11,12)4-16/h2,16H,3-4H2,1H3,(H,14,17)
InChIKeyXMXMSQHLSUGSJS-UHFFFAOYSA-N
XLogP1.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 64911102
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81158519

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 113472142) is 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCC(F)(F)CO)n1.
What is the InChIKey of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is XMXMSQHLSUGSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3O2S/c1-18-8-13-2-5(10)6(15-8)7(17)14-3-9(11,12)4-16/h2,16H,3-4H2,1H3,(H,14,17).
What are the key properties of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 297.71 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 113472142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).