methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate

C21H22N4O5 — CID 50812800

IUPACmethyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NC(C)c1ccccc1)c(=O)n2C
InChIInChI=1S/C21H22N4O5/c1-12-10-15(20(28)30-4)17-18(22-12)24(3)21(29)25(19(17)27)11-16(26)23-13(2)14-8-6-5-7-9-14/h5-10,13H,11H2,1-4H3,(H,23,26)
InChIKeyKCKOOYPNAPNBMF-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.07
Rot. Bonds5

About methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate

methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 50812800) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID50812800
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namemethyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NC(C)c1ccccc1)c(=O)n2C
InChIInChI=1S/C21H22N4O5/c1-12-10-15(20(28)30-4)17-18(22-12)24(3)21(29)25(19(17)27)11-16(26)23-13(2)14-8-6-5-7-9-14/h5-10,13H,11H2,1-4H3,(H,23,26)
InChIKeyKCKOOYPNAPNBMF-UHFFFAOYSA-N
XLogP1.07
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate (CID 50812800) is methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NC(C)c1ccccc1)c(=O)n2C.
What is the InChIKey of methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KCKOOYPNAPNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12-10-15(20(28)30-4)17-18(22-12)24(3)21(29)25(19(17)27)11-16(26)23-13(2)14-8-6-5-7-9-14/h5-10,13H,11H2,1-4H3,(H,23,26).
What are the key properties of methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 50812800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).