3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid

C20H15N3O4 — CID 121363526

IUPAC3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cncnc2-3)c1
InChIInChI=1S/C20H15N3O4/c24-19(22-8-12-2-1-3-14(6-12)20(25)26)13-4-5-16-15(7-13)10-27-17-9-21-11-23-18(16)17/h1-7,9,11H,8,10H2,(H,22,24)(H,25,26)
InChIKeyZVPNZTRADRKWRD-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.66
Rot. Bonds4

About 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid

3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid (PubChem CID 121363526) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid
PubChem CID121363526
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cncnc2-3)c1
InChIInChI=1S/C20H15N3O4/c24-19(22-8-12-2-1-3-14(6-12)20(25)26)13-4-5-16-15(7-13)10-27-17-9-21-11-23-18(16)17/h1-7,9,11H,8,10H2,(H,22,24)(H,25,26)
InChIKeyZVPNZTRADRKWRD-UHFFFAOYSA-N
XLogP2.66
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-1-phenylethyl)-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
CID 121363831
N-[(3-methylphenyl)methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 129171346
N-[[3-(ethylcarbamoyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363594
N-[[3-(azetidine-1-carbonyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363503
N-[[3-[ethyl(methyl)carbamoyl]phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 129159098
N-benzylquinazoline-6-carboxamide
CID 141061658
N-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363833
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
CID 134286444
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921

Frequently Asked Questions

What is the IUPAC name of 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid?
The IUPAC name of 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid (CID 121363526) is 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cncnc2-3)c1.
What is the InChIKey of 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid?
The InChIKey is ZVPNZTRADRKWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-19(22-8-12-2-1-3-14(6-12)20(25)26)13-4-5-16-15(7-13)10-27-17-9-21-11-23-18(16)17/h1-7,9,11H,8,10H2,(H,22,24)(H,25,26).
What are the key properties of 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid?
3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid has a molecular weight of 361.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6H-isochromeno[4,3-d]pyrimidine-8-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 121363526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).