7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C23H22N4O3 — CID 162106166

IUPAC7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCCCOc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2ccc(C)cc2)C(=O)C3)cc1
InChIInChI=1S/C23H22N4O3/c1-3-12-30-17-10-6-15(7-11-17)22-25-20(21(24)29)18-13-19(28)27(23(18)26-22)16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H2,24,29)
InChIKeyCLKGRLOMMIIXBR-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.56
Rot. Bonds6

About 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 162106166) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID162106166
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCCCOc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2ccc(C)cc2)C(=O)C3)cc1
InChIInChI=1S/C23H22N4O3/c1-3-12-30-17-10-6-15(7-11-17)22-25-20(21(24)29)18-13-19(28)27(23(18)26-22)16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H2,24,29)
InChIKeyCLKGRLOMMIIXBR-UHFFFAOYSA-N
XLogP3.56
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;2-(4-ethoxyphenyl)-7-(4-nitrophenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 161223016
2-(1H-imidazol-2-yl)-7-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 152794952
7-(4-methylphenyl)-6-oxo-2-thiophen-2-yl-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 161493416
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
4-(4-propoxyphenyl)benzamide
CID 23771495
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
(3R)-3-(4-methylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7025063
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
4,6-dichloro-5-methyl-2-(4-propoxyphenyl)pyrimidine
CID 63612833

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 162106166) is 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CCCOc1ccc(-c2nc(C(N)=O)c3c(n2)N(c2ccc(C)cc2)C(=O)C3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is CLKGRLOMMIIXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-12-30-17-10-6-15(7-11-17)22-25-20(21(24)29)18-13-19(28)27(23(18)26-22)16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H2,24,29).
What are the key properties of 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-6-oxo-2-(4-propoxyphenyl)-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 162106166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).