2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one

C15H18N3O2+ — CID 135575576

IUPAC2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCOc1ccccc1Cc1nc2c(c(=O)[nH]1)C[NH2+]CC2
InChIInChI=1S/C15H17N3O2/c1-20-13-5-3-2-4-10(13)8-14-17-12-6-7-16-9-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)/p+1
InChIKeyMXFHVNRYKKERIQ-UHFFFAOYSA-O
MW272.33 g/mol
LogP-0.01
Rot. Bonds3

About 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one

2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one (PubChem CID 135575576) has the molecular formula C15H18N3O2+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
PubChem CID135575576
Molecular FormulaC15H18N3O2+
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCOc1ccccc1Cc1nc2c(c(=O)[nH]1)C[NH2+]CC2
InChIInChI=1S/C15H17N3O2/c1-20-13-5-3-2-4-10(13)8-14-17-12-6-7-16-9-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)/p+1
InChIKeyMXFHVNRYKKERIQ-UHFFFAOYSA-O
XLogP-0.01
TPSA71.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methoxyphenyl)methyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135973576
2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135537957
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609
2-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 61263830
3-hexan-3-yl-5-[(2-methoxyphenyl)methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 142238501
4-chloro-2-[(2-methoxyphenyl)methyl]-1H-benzimidazole
CID 60979217
2-[(2-methoxyphenyl)methyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135494244
4-(cyclopentylamino)-2-[(2-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135994997
2-(4-aminophenyl)-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918140
N-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135575602
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxyphenyl)acetate
CID 7537757

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one (CID 135575576) is 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one is COc1ccccc1Cc1nc2c(c(=O)[nH]1)C[NH2+]CC2.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The InChIKey is MXFHVNRYKKERIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2/c1-20-13-5-3-2-4-10(13)8-14-17-12-6-7-16-9-11(12)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)/p+1.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one has a molecular weight of 272.33 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 135575576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).