2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C11H11N5OS — CID 141347369

IUPAC2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCc2ncccn2)cn1
InChIInChI=1S/C11H11N5OS/c1-18-11-15-5-8(6-16-11)10(17)14-7-9-12-3-2-4-13-9/h2-6H,7H2,1H3,(H,14,17)
InChIKeyIUVGSSZYSDSRGR-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.92
Rot. Bonds4

About 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 141347369) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID141347369
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCc2ncccn2)cn1
InChIInChI=1S/C11H11N5OS/c1-18-11-15-5-8(6-16-11)10(17)14-7-9-12-3-2-4-13-9/h2-6H,7H2,1H3,(H,14,17)
InChIKeyIUVGSSZYSDSRGR-UHFFFAOYSA-N
XLogP0.92
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 141347369) is 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)NCc2ncccn2)cn1.
What is the InChIKey of 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is IUVGSSZYSDSRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-18-11-15-5-8(6-16-11)10(17)14-7-9-12-3-2-4-13-9/h2-6H,7H2,1H3,(H,14,17).
What are the key properties of 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 141347369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).