prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C20H21N3O4 — CID 7172538

IUPACprop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-5-11-27-19(25)14-12(2)21-17-16(15(14)13-9-7-6-8-10-13)18(24)23(4)20(26)22(17)3/h5-10,15,21H,1,11H2,2-4H3/t15-/m1/s1
InChIKeyIAILNJFUDIMAHM-OAHLLOKOSA-N
MW367.41 g/mol
LogP1.64
Rot. Bonds4

About prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7172538) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID7172538
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameprop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-5-11-27-19(25)14-12(2)21-17-16(15(14)13-9-7-6-8-10-13)18(24)23(4)20(26)22(17)3/h5-10,15,21H,1,11H2,2-4H3/t15-/m1/s1
InChIKeyIAILNJFUDIMAHM-OAHLLOKOSA-N
XLogP1.64
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5R)-5-(4-fluorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172543
prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860494
prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 41092565
prop-2-enyl (5R)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 41092564
prop-2-enyl (5S)-5-(3-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172550
prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729350
methyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7160979
(5R)-1,3,7-trimethyl-2,4-dioxo-N,5-diphenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CID 40771922
benzyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729355
benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860493
1,3,7-trimethyl-5-(4-methylphenyl)-2,4-dioxo-N-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CID 17354945
(5R)-1,3,7-trimethyl-5-(4-methylphenyl)-2,4-dioxo-N-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CID 40771924

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 7172538) is prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IAILNJFUDIMAHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-5-11-27-19(25)14-12(2)21-17-16(15(14)13-9-7-6-8-10-13)18(24)23(4)20(26)22(17)3/h5-10,15,21H,1,11H2,2-4H3/t15-/m1/s1.
What are the key properties of prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7172538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).