5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide

C13H18ClN3OS — CID 51928172

IUPAC5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N[C@@H]2CCCC[C@@H]2C)n1
InChIInChI=1S/C13H18ClN3OS/c1-8-5-3-4-6-10(8)16-12(18)11-9(14)7-15-13(17-11)19-2/h7-8,10H,3-6H2,1-2H3,(H,16,18)/t8-,10+/m0/s1
InChIKeyATLWXAWHXILRGD-WCBMZHEXSA-N
MW299.83 g/mol
LogP3.16
Rot. Bonds3

About 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 51928172) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID51928172
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N[C@@H]2CCCC[C@@H]2C)n1
InChIInChI=1S/C13H18ClN3OS/c1-8-5-3-4-6-10(8)16-12(18)11-9(14)7-15-13(17-11)19-2/h7-8,10H,3-6H2,1-2H3,(H,16,18)/t8-,10+/m0/s1
InChIKeyATLWXAWHXILRGD-WCBMZHEXSA-N
XLogP3.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 51928172) is 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)N[C@@H]2CCCC[C@@H]2C)n1.
What is the InChIKey of 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ATLWXAWHXILRGD-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-8-5-3-4-6-10(8)16-12(18)11-9(14)7-15-13(17-11)19-2/h7-8,10H,3-6H2,1-2H3,(H,16,18)/t8-,10+/m0/s1.
What are the key properties of 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 299.83 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 51928172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).