4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C24H26N6 — CID 24913143

About 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24913143) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• PubChem CID: 24913143
• Molecular Formula: C24H26N6
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.22
• IUPAC Name: 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• SMILES: CCCn1c(CN2CCc3nc(-c4ccc(N)cc4)ncc3C2)nc2ccccc21
• InChI: InChI=1S/C24H26N6/c1-2-12-30-22-6-4-3-5-21(22)27-23(30)16-29-13-11-20-18(15-29)14-26-24(28-20)17-7-9-19(25)10-8-17/h3-10,14H,2,11-13,15-16,25H2,1H3
• InChIKey: BISAAASQHRDPIV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The IUPAC name of 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24913143) is 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

What is the SMILES notation for 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The canonical SMILES for 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is CCCn1c(CN2CCc3nc(-c4ccc(N)cc4)ncc3C2)nc2ccccc21.

What is the InChIKey of 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The InChIKey is BISAAASQHRDPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-2-12-30-22-6-4-3-5-21(22)27-23(30)16-29-13-11-20-18(15-29)14-26-24(28-20)17-7-9-19(25)10-8-17/h3-10,14H,2,11-13,15-16,25H2,1H3.

What are the key properties of 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 398.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1-propylbenzimidazol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24913143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).