ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C21H20ClN3O4 — CID 25238717

IUPACethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C21H20ClN3O4/c1-3-29-20(27)15-10-16(13-7-8-13)23-18-17(15)19(26)25(21(28)24(18)2)11-12-5-4-6-14(22)9-12/h4-6,9-10,13H,3,7-8,11H2,1-2H3
InChIKeyWBLYGNHLJMADMW-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 25238717) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID25238717
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C21H20ClN3O4/c1-3-29-20(27)15-10-16(13-7-8-13)23-18-17(15)19(26)25(21(28)24(18)2)11-12-5-4-6-14(22)9-12/h4-6,9-10,13H,3,7-8,11H2,1-2H3
InChIKeyWBLYGNHLJMADMW-UHFFFAOYSA-N
XLogP2.85
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 25238717) is ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is WBLYGNHLJMADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-3-29-20(27)15-10-16(13-7-8-13)23-18-17(15)19(26)25(21(28)24(18)2)11-12-5-4-6-14(22)9-12/h4-6,9-10,13H,3,7-8,11H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 25238717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).