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

C21H23N3O4 — CID 164885968

IUPACprop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)[nH]c(=O)n2CC)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1
InChIKeyWWSMMSQOAGMCFL-MRXNPFEDSA-N
MW381.43 g/mol
LogP2.43
Rot. Bonds5

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

prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 164885968) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID164885968
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameprop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2c(c(=O)[nH]c(=O)n2CC)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1
InChIKeyWWSMMSQOAGMCFL-MRXNPFEDSA-N
XLogP2.43
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 164885968) is prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2c(c(=O)[nH]c(=O)n2CC)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WWSMMSQOAGMCFL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1.
What are the key properties of prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 164885968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).