2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C₂₃H₂₆N₆O₅ — CID 175534607

About 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 175534607) has the molecular formula C₂₃H₂₆N₆O₅ and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
• PubChem CID: 175534607
• Molecular Formula: C₂₃H₂₆N₆O₅
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
• SMILES: C=C(C)c1nc2c(c(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)n1)CCN(C(=O)O)C2
• InChI: InChI=1S/C23H26N6O5/c1-13(2)21-25-16-10-28(23(30)31)7-6-15(16)22(27-21)26-19-11-29(12-24-19)14-8-17(32-3)20(34-5)18(9-14)33-4/h8-9,11-12H,1,6-7,10H2,2-5H3,(H,30,31)(H,25,26,27)
• InChIKey: MUVOUAOFGRLAKX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 123.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?

The IUPAC name of 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 175534607) is 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is C=C(C)c1nc2c(c(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)n1)CCN(C(=O)O)C2.

What is the InChIKey of 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?

The InChIKey is MUVOUAOFGRLAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-13(2)21-25-16-10-28(23(30)31)7-6-15(16)22(27-21)26-19-11-29(12-24-19)14-8-17(32-3)20(34-5)18(9-14)33-4/h8-9,11-12H,1,6-7,10H2,2-5H3,(H,30,31)(H,25,26,27).

What are the key properties of 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?

2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-1-en-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 175534607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175534607 — identifiers, structure, computed properties (public domain)

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