methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate

C23H18ClN3O4 — CID 50811213

IUPACmethyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2-c1ccccc1
InChIInChI=1S/C23H18ClN3O4/c1-14-11-18(22(29)31-2)19-20(25-14)27(17-9-4-3-5-10-17)23(30)26(21(19)28)13-15-7-6-8-16(24)12-15/h3-12H,13H2,1-2H3
InChIKeyKWLNHKIWGJGNBV-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate

methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 50811213) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID50811213
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Namemethyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2-c1ccccc1
InChIInChI=1S/C23H18ClN3O4/c1-14-11-18(22(29)31-2)19-20(25-14)27(17-9-4-3-5-10-17)23(30)26(21(19)28)13-15-7-6-8-16(24)12-15/h3-12H,13H2,1-2H3
InChIKeyKWLNHKIWGJGNBV-UHFFFAOYSA-N
XLogP3.34
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 50811213) is methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2-c1ccccc1.
What is the InChIKey of methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KWLNHKIWGJGNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-14-11-18(22(29)31-2)19-20(25-14)27(17-9-4-3-5-10-17)23(30)26(21(19)28)13-15-7-6-8-16(24)12-15/h3-12H,13H2,1-2H3.
What are the key properties of methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorophenyl)methyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 50811213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).