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

C16H18ClN3O2S — CID 6603465

IUPAC2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride
SMILESCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIInChI=1S/C16H17N3O2S.ClH/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);1H
InChIKeyHLDGXDMJSGHADN-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.38
Rot. Bonds4

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

2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride (PubChem CID 6603465) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride
PubChem CID6603465
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride
SMILESCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIInChI=1S/C16H17N3O2S.ClH/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);1H
InChIKeyHLDGXDMJSGHADN-UHFFFAOYSA-N
XLogP3.38
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.38
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;hydrochloride?
The IUPAC name of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride (CID 6603465) is 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride is COc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl.
What is the InChIKey of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride?
The InChIKey is HLDGXDMJSGHADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S.ClH/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);1H.
What are the key properties of 2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride?
2-(4-methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 3.38, 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;hydrochloride is sourced from PubChem (CID 6603465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).