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

C27H29N3O4 — CID 4860493

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

benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4860493) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 4860493
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1
• InChI: InChI=1S/C27H29N3O4/c1-16(2)19-11-13-20(14-12-19)22-21(26(32)34-15-18-9-7-6-8-10-18)17(3)28-24-23(22)25(31)30(5)27(33)29(24)4/h6-14,16,22,28H,15H2,1-5H3
• InChIKey: XMKLBQFMXCQMLB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 82.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 4860493) is benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1.

What is the InChIKey of benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is XMKLBQFMXCQMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16(2)19-11-13-20(14-12-19)22-21(26(32)34-15-18-9-7-6-8-10-18)17(3)28-24-23(22)25(31)30(5)27(33)29(24)4/h6-14,16,22,28H,15H2,1-5H3.

What are the key properties of benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1,3,7-trimethyl-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4860493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).