1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione

C43H33N6O2P — CID 2786080

IUPAC1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2c(NCc3cccnc3)cc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n(-c2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C43H33N6O2P/c50-42-40-38(45-31-32-17-16-28-44-30-32)29-39(46-41(40)48(33-18-6-1-7-19-33)43(51)49(42)34-20-8-2-9-21-34)47-52(35-22-10-3-11-23-35,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-30H,31H2,(H,45,46)
InChIKeySIRBOVDXQTWNLZ-UHFFFAOYSA-N
MW696.75 g/mol
LogP7.35
Rot. Bonds9

About 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione

1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 2786080) has the molecular formula C43H33N6O2P and a molecular weight of 696.75 g/mol. Its IUPAC name is 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID2786080
Molecular FormulaC43H33N6O2P
Molecular Weight696.75 g/mol
Exact Mass696.24
IUPAC Name1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2c(NCc3cccnc3)cc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n(-c2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C43H33N6O2P/c50-42-40-38(45-31-32-17-16-28-44-30-32)29-39(46-41(40)48(33-18-6-1-7-19-33)43(51)49(42)34-20-8-2-9-21-34)47-52(35-22-10-3-11-23-35,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-30H,31H2,(H,45,46)
InChIKeySIRBOVDXQTWNLZ-UHFFFAOYSA-N
XLogP7.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-1,5-diphenyl-6-(pyridin-3-ylmethylamino)pyrazolo[5,4-d]pyrimidin-4-one
CID 11259240
5,7-dimethyl-1-phenyl-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17250755
1,3-dimethyl-2,4,7-trioxo-8-phenyl-5-(pyridin-3-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carbaldehyde
CID 2786441
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
2-(chloromethyl)-N-(pyridin-3-ylmethyl)aniline
CID 65024391
2,4-dioxo-3-phenyl-N-(pyridin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 166322105
2-N,3-N-bis(pyridin-3-ylmethyl)benzo[g]quinoxaline-2,3-diamine
CID 70165419
[2-(pyridin-3-ylmethylamino)phenyl]methanol
CID 43743160
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333253
1-[2,3-dimethyl-8-(pyridin-3-ylmethylamino)imidazo[1,2-a]pyridin-6-yl]pyridin-2-one
CID 44583646

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione (CID 2786080) is 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione is O=c1c2c(NCc3cccnc3)cc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n(-c2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SIRBOVDXQTWNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N6O2P/c50-42-40-38(45-31-32-17-16-28-44-30-32)29-39(46-41(40)48(33-18-6-1-7-19-33)43(51)49(42)34-20-8-2-9-21-34)47-52(35-22-10-3-11-23-35,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-30H,31H2,(H,45,46).
What are the key properties of 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione?
1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 696.75 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-5-(pyridin-3-ylmethylamino)-7-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2786080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).