1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea

C17H18N4O2S — CID 47028534

IUPAC1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea
SMILESCc1cccn2c(=O)cc(CNC(=O)NCCc3cccs3)nc12
InChIInChI=1S/C17H18N4O2S/c1-12-4-2-8-21-15(22)10-13(20-16(12)21)11-19-17(23)18-7-6-14-5-3-9-24-14/h2-5,8-10H,6-7,11H2,1H3,(H2,18,19,23)
InChIKeyXFEQUUNKSJABNP-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.11
Rot. Bonds5

About 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea

1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 47028534) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID47028534
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea
SMILESCc1cccn2c(=O)cc(CNC(=O)NCCc3cccs3)nc12
InChIInChI=1S/C17H18N4O2S/c1-12-4-2-8-21-15(22)10-13(20-16(12)21)11-19-17(23)18-7-6-14-5-3-9-24-14/h2-5,8-10H,6-7,11H2,1H3,(H2,18,19,23)
InChIKeyXFEQUUNKSJABNP-UHFFFAOYSA-N
XLogP2.11
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea with MolForge

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Related Compounds

1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 47028535
2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47010953
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]-N-(2-thiophen-2-ylethyl)benzamide
CID 16612941
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
2-methyl-2-[methyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
CID 62820894
2-(2,3-dimethylanilino)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 51202795
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
9-methyl-2-[(N,3,5-trimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60524914
1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)urea
CID 70726013
2-(4-methoxyphenyl)sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 27562284
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
CID 65212039

Frequently Asked Questions

What is the IUPAC name of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea (CID 47028534) is 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea is Cc1cccn2c(=O)cc(CNC(=O)NCCc3cccs3)nc12.
What is the InChIKey of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is XFEQUUNKSJABNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12-4-2-8-21-15(22)10-13(20-16(12)21)11-19-17(23)18-7-6-14-5-3-9-24-14/h2-5,8-10H,6-7,11H2,1H3,(H2,18,19,23).
What are the key properties of 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea?
1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 342.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 47028534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).