2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C20H21N3O6 — CID 66498784

IUPAC2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1cc2c(=O)[nH]c(=O)n(Cc3ccc(OC)cc3)c2nc1C
InChIInChI=1S/C20H21N3O6/c1-12-15(19(25)29-9-8-27-2)10-16-17(21-12)23(20(26)22-18(16)24)11-13-4-6-14(28-3)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,22,24,26)
InChIKeyGMBICHFIPHWDHJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.25
Rot. Bonds7

About 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 66498784) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID66498784
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1cc2c(=O)[nH]c(=O)n(Cc3ccc(OC)cc3)c2nc1C
InChIInChI=1S/C20H21N3O6/c1-12-15(19(25)29-9-8-27-2)10-16-17(21-12)23(20(26)22-18(16)24)11-13-4-6-14(28-3)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,22,24,26)
InChIKeyGMBICHFIPHWDHJ-UHFFFAOYSA-N
XLogP1.25
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706
1-benzyl-N-(4-methoxyphenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498762
propan-2-yl 1-(2-methoxyethyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 56763674
1-benzyl-N-(4-ethoxyphenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498750
1-benzyl-N-(4-chlorophenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66495728
methyl 1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490228
9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
CID 126468222
N-(2-chlorophenyl)-1-(furan-2-ylmethyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 56738088
N-(5-chloro-2-methylphenyl)-7-methyl-2,4-dioxo-1-(2-phenylethyl)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498667
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-(4-methoxyphenyl)propanamide
CID 26069603
7-(2-hydroxy-5-methoxyphenyl)-1-(2-methoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154925291

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 66498784) is 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(Cc3ccc(OC)cc3)c2nc1C.
What is the InChIKey of 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GMBICHFIPHWDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12-15(19(25)29-9-8-27-2)10-16-17(21-12)23(20(26)22-18(16)24)11-13-4-6-14(28-3)7-5-13/h4-7,10H,8-9,11H2,1-3H3,(H,22,24,26).
What are the key properties of 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66498784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).