4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid

C17H19N3O3 — CID 136556821

IUPAC4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid
SMILESCOCc1ncc2c(n1)CCN(Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C17H19N3O3/c1-23-11-16-18-8-14-10-20(7-6-15(14)19-16)9-12-2-4-13(5-3-12)17(21)22/h2-5,8H,6-7,9-11H2,1H3,(H,21,22)
InChIKeyFDFAOWVQPXUFNO-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.88
Rot. Bonds5

About 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid

4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid (PubChem CID 136556821) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid
PubChem CID136556821
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid
SMILESCOCc1ncc2c(n1)CCN(Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C17H19N3O3/c1-23-11-16-18-8-14-10-20(7-6-15(14)19-16)9-12-2-4-13(5-3-12)17(21)22/h2-5,8H,6-7,9-11H2,1H3,(H,21,22)
InChIKeyFDFAOWVQPXUFNO-UHFFFAOYSA-N
XLogP1.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid
CID 56894504
1-(4-fluorophenyl)-2-[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol
CID 154769177
2-(2-fluorophenyl)-2-[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid
CID 136557950
6-[(3,4-dichlorophenyl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929961
6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914775
1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549101
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
6-[(6-chloro-3-pyridinyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913048
2-tert-butyl-6-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930080
5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-carboxylic acid
CID 24909103
6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 46839896
3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
CID 24930019

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid (CID 136556821) is 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid is COCc1ncc2c(n1)CCN(Cc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid?
The InChIKey is FDFAOWVQPXUFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-11-16-18-8-14-10-20(7-6-15(14)19-16)9-12-2-4-13(5-3-12)17(21)22/h2-5,8H,6-7,9-11H2,1H3,(H,21,22).
What are the key properties of 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid?
4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid is sourced from PubChem (CID 136556821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).