4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde

C19H16BrN3O3 — CID 88571223

IUPAC4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde
SMILESCOc1ccc(C2NC(=O)NC3=C2CN(C=O)c2ccccc23)cc1Br
InChIInChI=1S/C19H16BrN3O3/c1-26-16-7-6-11(8-14(16)20)17-13-9-23(10-24)15-5-3-2-4-12(15)18(13)22-19(25)21-17/h2-8,10,17H,9H2,1H3,(H2,21,22,25)
InChIKeyJTAZSMNFBWBYRM-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.20
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde

4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde (PubChem CID 88571223) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde
PubChem CID88571223
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde
SMILESCOc1ccc(C2NC(=O)NC3=C2CN(C=O)c2ccccc23)cc1Br
InChIInChI=1S/C19H16BrN3O3/c1-26-16-7-6-11(8-14(16)20)17-13-9-23(10-24)15-5-3-2-4-12(15)18(13)22-19(25)21-17/h2-8,10,17H,9H2,1H3,(H2,21,22,25)
InChIKeyJTAZSMNFBWBYRM-UHFFFAOYSA-N
XLogP3.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde (CID 88571223) is 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde is COc1ccc(C2NC(=O)NC3=C2CN(C=O)c2ccccc23)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde?
The InChIKey is JTAZSMNFBWBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-26-16-7-6-11(8-14(16)20)17-13-9-23(10-24)15-5-3-2-4-12(15)18(13)22-19(25)21-17/h2-8,10,17H,9H2,1H3,(H2,21,22,25).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde?
4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde has a molecular weight of 414.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-2-oxo-1,3,4,5-tetrahydropyrimido[5,4-c]quinoline-6-carbaldehyde is sourced from PubChem (CID 88571223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).