2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one

C19H14N2O5 — CID 102190594

IUPAC2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
SMILESCOc1ccc(-c2nc3c(c[n+]2[O-])c(=O)oc2ccccc23)cc1OC
InChIInChI=1S/C19H14N2O5/c1-24-15-8-7-11(9-16(15)25-2)18-20-17-12-5-3-4-6-14(12)26-19(22)13(17)10-21(18)23/h3-10H,1-2H3
InChIKeyFBZPBRIAGLTMBE-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.66
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one

2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one (PubChem CID 102190594) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
PubChem CID102190594
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
SMILESCOc1ccc(-c2nc3c(c[n+]2[O-])c(=O)oc2ccccc23)cc1OC
InChIInChI=1S/C19H14N2O5/c1-24-15-8-7-11(9-16(15)25-2)18-20-17-12-5-3-4-6-14(12)26-19(22)13(17)10-21(18)23/h3-10H,1-2H3
InChIKeyFBZPBRIAGLTMBE-UHFFFAOYSA-N
XLogP2.66
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

US10308615, Example 124
CID 124112150
N-[2-(4-ethoxyphenyl)-7-methoxy-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
CID 2226121
4-Amino-2-(3-pyridyl)chromeno[4,3-d]pyrimidin-5-one
CID 685105
N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide
CID 1102188
4-Amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one
CID 987609
5H-[1]Benzopyrano[4,3-d]pyrimidin-5-one
CID 12270427
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
CID 58674747
4-(3,4-Dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 142592641
Ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 142592656
1-[4-(3,4-Dimethoxyphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 153045322
N-[2-(1,3-benzodioxol-5-yl)-5-oxo-5H-chromeno[4,3-d]pyrimidin-4-yl]propanamide
CID 2047330
2-(4-Chlorophenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one
CID 102190592

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one (CID 102190594) is 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one is COc1ccc(-c2nc3c(c[n+]2[O-])c(=O)oc2ccccc23)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
The InChIKey is FBZPBRIAGLTMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-24-15-8-7-11(9-16(15)25-2)18-20-17-12-5-3-4-6-14(12)26-19(22)13(17)10-21(18)23/h3-10H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one?
2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one has a molecular weight of 350.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-oxidochromeno[4,3-d]pyrimidin-3-ium-5-one is sourced from PubChem (CID 102190594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).