2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

C17H19N3OS — CID 16672864

IUPAC2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC2(c3ccccc3)CCCC2)cn1
InChIInChI=1S/C17H19N3OS/c1-22-16-18-11-13(12-19-16)15(21)20-17(9-5-6-10-17)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,21)
InChIKeyTYHCHJANVZWZNQ-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.40
Rot. Bonds4

About 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (PubChem CID 16672864) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
PubChem CID16672864
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC2(c3ccccc3)CCCC2)cn1
InChIInChI=1S/C17H19N3OS/c1-22-16-18-11-13(12-19-16)15(21)20-17(9-5-6-10-17)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,21)
InChIKeyTYHCHJANVZWZNQ-UHFFFAOYSA-N
XLogP3.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (CID 16672864) is 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)NC2(c3ccccc3)CCCC2)cn1.
What is the InChIKey of 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The InChIKey is TYHCHJANVZWZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-22-16-18-11-13(12-19-16)15(21)20-17(9-5-6-10-17)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 16672864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).