2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide

C11H15N3O2S — CID 91774487

IUPAC2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCC2CCOC2)cn1
InChIInChI=1S/C11H15N3O2S/c1-17-11-13-5-9(6-14-11)10(15)12-4-8-2-3-16-7-8/h5-6,8H,2-4,7H2,1H3,(H,12,15)
InChIKeyHHDOXZDJMKCRIX-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.96
Rot. Bonds4

About 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide

2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 91774487) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
PubChem CID91774487
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCC2CCOC2)cn1
InChIInChI=1S/C11H15N3O2S/c1-17-11-13-5-9(6-14-11)10(15)12-4-8-2-3-16-7-8/h5-6,8H,2-4,7H2,1H3,(H,12,15)
InChIKeyHHDOXZDJMKCRIX-UHFFFAOYSA-N
XLogP0.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide (CID 91774487) is 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)NCC2CCOC2)cn1.
What is the InChIKey of 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is HHDOXZDJMKCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-17-11-13-5-9(6-14-11)10(15)12-4-8-2-3-16-7-8/h5-6,8H,2-4,7H2,1H3,(H,12,15).
What are the key properties of 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide?
2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 253.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91774487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).