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

C20H20N4O6 — CID 4729350

IUPACprop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O6/c1-5-10-30-19(26)14-11(2)21-17-16(18(25)23(4)20(27)22(17)3)15(14)12-6-8-13(9-7-12)24(28)29/h5-9,15,21H,1,10H2,2-4H3
InChIKeyDDFYWVDNCSECRR-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.55
Rot. Bonds5

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

prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4729350) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID4729350
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Nameprop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O6/c1-5-10-30-19(26)14-11(2)21-17-16(18(25)23(4)20(27)22(17)3)15(14)12-6-8-13(9-7-12)24(28)29/h5-9,15,21H,1,10H2,2-4H3
InChIKeyDDFYWVDNCSECRR-UHFFFAOYSA-N
XLogP1.55
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172538
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 7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23771128
2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 18867027
propan-2-yl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860495
methyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7160979
2-methylpropyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 51921767
benzyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729355

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 4729350) is prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DDFYWVDNCSECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-5-10-30-19(26)14-11(2)21-17-16(18(25)23(4)20(27)22(17)3)15(14)12-6-8-13(9-7-12)24(28)29/h5-9,15,21H,1,10H2,2-4H3.
What are the key properties of prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4729350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).