2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide

C16H25N3O2S — CID 118768539

IUPAC2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC2CC(C)(C)CC(C)(C)C2)c(=O)[nH]1
InChIInChI=1S/C16H25N3O2S/c1-15(2)6-10(7-16(3,4)9-15)18-12(20)11-8-17-14(22-5)19-13(11)21/h8,10H,6-7,9H2,1-5H3,(H,18,20)(H,17,19,21)
InChIKeyXELFXKBLOVQKNO-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.83
Rot. Bonds3

About 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide

2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide (PubChem CID 118768539) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide
PubChem CID118768539
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC2CC(C)(C)CC(C)(C)C2)c(=O)[nH]1
InChIInChI=1S/C16H25N3O2S/c1-15(2)6-10(7-16(3,4)9-15)18-12(20)11-8-17-14(22-5)19-13(11)21/h8,10H,6-7,9H2,1-5H3,(H,18,20)(H,17,19,21)
InChIKeyXELFXKBLOVQKNO-UHFFFAOYSA-N
XLogP2.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide (CID 118768539) is 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide is CSc1ncc(C(=O)NC2CC(C)(C)CC(C)(C)C2)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is XELFXKBLOVQKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-15(2)6-10(7-16(3,4)9-15)18-12(20)11-8-17-14(22-5)19-13(11)21/h8,10H,6-7,9H2,1-5H3,(H,18,20)(H,17,19,21).
What are the key properties of 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide?
2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118768539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).