1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde

C22H19N5O4 — CID 2786441

IUPAC1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde
SMILESCn1c(=O)c2c(NCc3cccnc3)c(C=O)c(=O)n(-c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C22H19N5O4/c1-25-19-17(21(30)26(2)22(25)31)18(24-12-14-7-6-10-23-11-14)16(13-28)20(29)27(19)15-8-4-3-5-9-15/h3-11,13,24H,12H2,1-2H3
InChIKeyCAWWBOAPXPJIGR-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.21
Rot. Bonds5

About 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde

1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 2786441) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID2786441
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde
SMILESCn1c(=O)c2c(NCc3cccnc3)c(C=O)c(=O)n(-c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C22H19N5O4/c1-25-19-17(21(30)26(2)22(25)31)18(24-12-14-7-6-10-23-11-14)16(13-28)20(29)27(19)15-8-4-3-5-9-15/h3-11,13,24H,12H2,1-2H3
InChIKeyCAWWBOAPXPJIGR-UHFFFAOYSA-N
XLogP1.21
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6,8-dimethyl-3-(pyridin-3-ylmethylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 16761612
1,3-dimethyl-5-[(pyridin-3-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 28671943
N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 79036219
3-methylsulfanyl-1,5-diphenyl-6-(pyridin-3-ylmethylamino)pyrazolo[5,4-d]pyrimidin-4-one
CID 11259240
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
1,3,4-trimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)pyrimidine-5-sulfonamide
CID 7475220
1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione
CID 2786080
1-methyl-5-phenyl-N-(pyridin-3-ylmethyl)imidazol-2-amine
CID 51361863
1,3-dimethyl-5-phenyl-6-(pyridin-3-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 664231
2-(pyridin-3-ylmethylamino)pyrimidine-4-carbaldehyde
CID 53406427
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
3,3-dimethyl-1-[3-(pyridin-3-ylmethylamino)propyl]pyrrolidine-2,5-dione
CID 65297533

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde (CID 2786441) is 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde is Cn1c(=O)c2c(NCc3cccnc3)c(C=O)c(=O)n(-c3ccccc3)c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is CAWWBOAPXPJIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-25-19-17(21(30)26(2)22(25)31)18(24-12-14-7-6-10-23-11-14)16(13-28)20(29)27(19)15-8-4-3-5-9-15/h3-11,13,24H,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde?
1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 417.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 2786441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).