5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine

C18H17Cl2N7 — CID 24912891

About 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine

5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine (PubChem CID 24912891) has the molecular formula C18H17Cl2N7 and a molecular weight of 402.29 g/mol. Its IUPAC name is 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
• PubChem CID: 24912891
• Molecular Formula: C18H17Cl2N7
• Molecular Weight: 402.29 g/mol
• Exact Mass: 401.09
• IUPAC Name: 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
• SMILES: Nc1ccc(-c2ncc3c(n2)CCN(Cc2c(Cl)nc(N)nc2Cl)C3)cc1
• InChI: InChI=1S/C18H17Cl2N7/c19-15-13(16(20)26-18(22)25-15)9-27-6-5-14-11(8-27)7-23-17(24-14)10-1-3-12(21)4-2-10/h1-4,7H,5-6,8-9,21H2,(H2,22,25,26)
• InChIKey: CBAIPFPSPXYYJT-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.29
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine?

The IUPAC name of 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine (CID 24912891) is 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine.

What is the SMILES notation for 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine?

The canonical SMILES for 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine is Nc1ccc(-c2ncc3c(n2)CCN(Cc2c(Cl)nc(N)nc2Cl)C3)cc1.

What is the InChIKey of 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine?

The InChIKey is CBAIPFPSPXYYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N7/c19-15-13(16(20)26-18(22)25-15)9-27-6-5-14-11(8-27)7-23-17(24-14)10-1-3-12(21)4-2-10/h1-4,7H,5-6,8-9,21H2,(H2,22,25,26).

What are the key properties of 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine?

5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine has a molecular weight of 402.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine is sourced from PubChem (CID 24912891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).