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

C12H18ClN3O2S — CID 103825292

IUPAC5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(C)(C)CCO)n1
InChIInChI=1S/C12H18ClN3O2S/c1-12(2,4-5-17)7-15-10(18)9-8(13)6-14-11(16-9)19-3/h6,17H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyHGRUBKBCXKNWGK-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.99
Rot. Bonds6

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

5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 103825292) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID103825292
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC(C)(C)CCO)n1
InChIInChI=1S/C12H18ClN3O2S/c1-12(2,4-5-17)7-15-10(18)9-8(13)6-14-11(16-9)19-3/h6,17H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyHGRUBKBCXKNWGK-UHFFFAOYSA-N
XLogP1.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
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
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 36809648
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 64911102
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115589930

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 103825292) is 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCC(C)(C)CCO)n1.
What is the InChIKey of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is HGRUBKBCXKNWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-12(2,4-5-17)7-15-10(18)9-8(13)6-14-11(16-9)19-3/h6,17H,4-5,7H2,1-3H3,(H,15,18).
What are the key properties of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 303.81 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 103825292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).