2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one

C16H17N3O2S — CID 655721

IUPAC2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
SMILESCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C16H17N3O2S/c1-21-13-6-4-12(5-7-13)18-16-17-9-8-15(20)19(16)11-14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyXMLIOQHYVGURHF-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.96
Rot. Bonds4

About 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one

2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one (PubChem CID 655721) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
PubChem CID655721
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
SMILESCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C16H17N3O2S/c1-21-13-6-4-12(5-7-13)18-16-17-9-8-15(20)19(16)11-14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyXMLIOQHYVGURHF-UHFFFAOYSA-N
XLogP2.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
The IUPAC name of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one (CID 655721) is 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
The canonical SMILES for 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one is COc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
The InChIKey is XMLIOQHYVGURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-21-13-6-4-12(5-7-13)18-16-17-9-8-15(20)19(16)11-14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,18).
What are the key properties of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one has a molecular weight of 315.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 655721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).