2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide

C13H17N5O3S — CID 46968261

IUPAC2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCCSc2nccn2C)nc(OC)n1
InChIInChI=1S/C13H17N5O3S/c1-18-6-4-15-13(18)22-7-5-14-11(19)9-8-10(20-2)17-12(16-9)21-3/h4,6,8H,5,7H2,1-3H3,(H,14,19)
InChIKeyMNIGXCAULBGCEX-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.75
Rot. Bonds7

About 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide

2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide (PubChem CID 46968261) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide
PubChem CID46968261
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCCSc2nccn2C)nc(OC)n1
InChIInChI=1S/C13H17N5O3S/c1-18-6-4-15-13(18)22-7-5-14-11(19)9-8-10(20-2)17-12(16-9)21-3/h4,6,8H,5,7H2,1-3H3,(H,14,19)
InChIKeyMNIGXCAULBGCEX-UHFFFAOYSA-N
XLogP0.75
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide (CID 46968261) is 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide is COc1cc(C(=O)NCCSc2nccn2C)nc(OC)n1.
What is the InChIKey of 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide?
The InChIKey is MNIGXCAULBGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-18-6-4-15-13(18)22-7-5-14-11(19)9-8-10(20-2)17-12(16-9)21-3/h4,6,8H,5,7H2,1-3H3,(H,14,19).
What are the key properties of 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide?
2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 46968261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).