5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde

C21H18ClN3O4 — CID 76844790

IUPAC5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde
SMILESCN1C(=O)C(C=O)C(Cl)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C21
InChIInChI=1S/C21H18ClN3O4/c1-23-18-16(17(22)15(12-26)19(23)27)20(28)25(14-10-6-3-7-11-14)21(29)24(18)13-8-4-2-5-9-13/h2-12,15-18H,1H3
InChIKeyNWYJERQVRZMWMT-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.50
Rot. Bonds3

About 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde

5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 76844790) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID76844790
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde
SMILESCN1C(=O)C(C=O)C(Cl)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C21
InChIInChI=1S/C21H18ClN3O4/c1-23-18-16(17(22)15(12-26)19(23)27)20(28)25(14-10-6-3-7-11-14)21(29)24(18)13-8-4-2-5-9-13/h2-12,15-18H,1H3
InChIKeyNWYJERQVRZMWMT-UHFFFAOYSA-N
XLogP2.50
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde (CID 76844790) is 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde is CN1C(=O)C(C=O)C(Cl)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C21.
What is the InChIKey of 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is NWYJERQVRZMWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-23-18-16(17(22)15(12-26)19(23)27)20(28)25(14-10-6-3-7-11-14)21(29)24(18)13-8-4-2-5-9-13/h2-12,15-18H,1H3.
What are the key properties of 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde?
5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 411.85 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methyl-2,4,7-trioxo-1,3-diphenyl-4a,5,6,8a-tetrahydropyrido[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 76844790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).