prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H23N3O7 — CID 27601025

IUPACprop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23N3O7/c1-6-7-31-20(26)14-10(2)22-18-16(19(25)24-21(27)23-18)15(14)11-8-12(28-3)17(30-5)13(9-11)29-4/h6,8-9,15H,1,7H2,2-5H3,(H3,22,23,24,25,27)/t15-/m0/s1
InChIKeyGFQFHTCZVZWJPY-HNNXBMFYSA-N
MW429.43 g/mol
LogP1.65
Rot. Bonds7

About prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27601025) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID27601025
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Nameprop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23N3O7/c1-6-7-31-20(26)14-10(2)22-18-16(19(25)24-21(27)23-18)15(14)11-8-12(28-3)17(30-5)13(9-11)29-4/h6,8-9,15H,1,7H2,2-5H3,(H3,22,23,24,25,27)/t15-/m0/s1
InChIKeyGFQFHTCZVZWJPY-HNNXBMFYSA-N
XLogP1.65
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5S)-5-(4-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7168128
prop-2-enyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 40579899
prop-2-enyl (5S)-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7125694
prop-2-enyl 7-methyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 3464116
prop-2-enyl 7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23771128
prop-2-enyl (5S)-5-[4-(diethylamino)phenyl]-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 40605641
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
prop-2-enyl 7-methyl-2,4-dioxo-5-pyridin-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 56685964
methyl (5R)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7689876
prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136833666
methyl 5-(4-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4138001
[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115326

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 27601025) is prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GFQFHTCZVZWJPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-6-7-31-20(26)14-10(2)22-18-16(19(25)24-21(27)23-18)15(14)11-8-12(28-3)17(30-5)13(9-11)29-4/h6,8-9,15H,1,7H2,2-5H3,(H3,22,23,24,25,27)/t15-/m0/s1.
What are the key properties of prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R)-7-methyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27601025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).