methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C16H14BrN3O4 — CID 14937706

About methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 14937706) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 14937706
• Molecular Formula: C16H14BrN3O4
• Molecular Weight: 392.21 g/mol
• Exact Mass: 391.02
• IUPAC Name: methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1cccc(Br)c1
• InChI: InChI=1S/C16H14BrN3O4/c1-7-10(15(22)24-2)11(8-4-3-5-9(17)6-8)12-13(18-7)19-16(23)20-14(12)21/h3-6,11H,1-2H3,(H3,18,19,20,21,23)
• InChIKey: JXVMJOBBLWQVCF-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.21
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 14937706) is methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1cccc(Br)c1.

What is the InChIKey of methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is JXVMJOBBLWQVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-7-10(15(22)24-2)11(8-4-3-5-9(17)6-8)12-13(18-7)19-16(23)20-14(12)21/h3-6,11H,1-2H3,(H3,18,19,20,21,23).

What are the key properties of methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 392.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 14937706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).