2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C21H24BrN3O4 — CID 18867027

IUPAC2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C21H24BrN3O4/c1-11(2)10-29-20(27)15-12(3)23-18-17(19(26)25(5)21(28)24(18)4)16(15)13-6-8-14(22)9-7-13/h6-9,11,16,23H,10H2,1-5H3
InChIKeyFGBLBCVMYPQOBL-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.88
Rot. Bonds4

About 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 18867027) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID18867027
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C21H24BrN3O4/c1-11(2)10-29-20(27)15-12(3)23-18-17(19(26)25(5)21(28)24(18)4)16(15)13-6-8-14(22)9-7-13/h6-9,11,16,23H,10H2,1-5H3
InChIKeyFGBLBCVMYPQOBL-UHFFFAOYSA-N
XLogP2.88
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-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 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 18867027) is 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1.
What is the InChIKey of 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FGBLBCVMYPQOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-11(2)10-29-20(27)15-12(3)23-18-17(19(26)25(5)21(28)24(18)4)16(15)13-6-8-14(22)9-7-13/h6-9,11,16,23H,10H2,1-5H3.
What are the key properties of 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 462.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(4-bromophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18867027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).