5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide

C13H20ClN3O2S — CID 103899838

IUPAC5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(C)(C)CCCO)n1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,5-4-6-18)8-16-11(19)10-9(14)7-15-12(17-10)20-3/h7,18H,4-6,8H2,1-3H3,(H,16,19)
InChIKeyZDOHTRXMONQWPP-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.38
Rot. Bonds7

About 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 103899838) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID103899838
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(C)(C)CCCO)n1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,5-4-6-18)8-16-11(19)10-9(14)7-15-12(17-10)20-3/h7,18H,4-6,8H2,1-3H3,(H,16,19)
InChIKeyZDOHTRXMONQWPP-UHFFFAOYSA-N
XLogP2.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.38
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-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
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
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
N-(5-hydroxy-2,2-dimethylpentyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 103899620
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
N-(5-hydroxy-2,2-dimethylpentyl)-5-methylpyrazine-2-carboxamide
CID 103900021
5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 36809648
5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 47058449

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 103899838) is 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCC(C)(C)CCCO)n1.
What is the InChIKey of 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ZDOHTRXMONQWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-13(2,5-4-6-18)8-16-11(19)10-9(14)7-15-12(17-10)20-3/h7,18H,4-6,8H2,1-3H3,(H,16,19).
What are the key properties of 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 317.84 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 103899838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).