6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H16ClN3O3 — CID 136517100

IUPAC6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C16H16ClN3O3/c1-23-14-3-2-11(17)6-10(14)7-15(21)20-5-4-13-12(8-20)16(22)19-9-18-13/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19,22)
InChIKeyZILBCOKZZIWMBP-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.56
Rot. Bonds3

About 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136517100) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136517100
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C16H16ClN3O3/c1-23-14-3-2-11(17)6-10(14)7-15(21)20-5-4-13-12(8-20)16(22)19-9-18-13/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19,22)
InChIKeyZILBCOKZZIWMBP-UHFFFAOYSA-N
XLogP1.56
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-acetyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136693506
2-(5-chloro-2-methoxyphenyl)-1-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-oxane]-5-ylethanone
CID 154743924
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406639
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
1-(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 69269102
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 71550734
7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 171915277

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136517100) is 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(Cl)cc1CC(=O)N1CCc2nc[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZILBCOKZZIWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-23-14-3-2-11(17)6-10(14)7-15(21)20-5-4-13-12(8-20)16(22)19-9-18-13/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19,22).
What are the key properties of 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 333.78 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2-methoxyphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136517100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).