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

C23H27N3O4 — CID 4860494

IUPACprop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N3O4/c1-7-12-30-22(28)17-14(4)24-20-19(21(27)26(6)23(29)25(20)5)18(17)16-10-8-15(9-11-16)13(2)3/h7-11,13,18,24H,1,12H2,2-6H3
InChIKeyVFMAYHMGOATZJS-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.77
Rot. Bonds5

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

prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4860494) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID4860494
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameprop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N3O4/c1-7-12-30-22(28)17-14(4)24-20-19(21(27)26(6)23(29)25(20)5)18(17)16-10-8-15(9-11-16)13(2)3/h7-11,13,18,24H,1,12H2,2-6H3
InChIKeyVFMAYHMGOATZJS-UHFFFAOYSA-N
XLogP2.77
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-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(C(C)C)cc1.
What is the InChIKey of prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VFMAYHMGOATZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-7-12-30-22(28)17-14(4)24-20-19(21(27)26(6)23(29)25(20)5)18(17)16-10-8-15(9-11-16)13(2)3/h7-11,13,18,24H,1,12H2,2-6H3.
What are the key properties of prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4860494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).