2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H21FN6 — CID 56894266

About 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56894266) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
• PubChem CID: 56894266
• Molecular Formula: C19H21FN6
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.18
• IUPAC Name: 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
• SMILES: Fc1ccc2nc(CNc3nc(C4CC4)nc4c3CCNCC4)[nH]c2c1
• InChI: InChI=1S/C19H21FN6/c20-12-3-4-15-16(9-12)24-17(23-15)10-22-19-13-5-7-21-8-6-14(13)25-18(26-19)11-1-2-11/h3-4,9,11,21H,1-2,5-8,10H2,(H,23,24)(H,22,25,26)
• InChIKey: ZLGZBHFOCMRECR-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The IUPAC name of 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56894266) is 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Fc1ccc2nc(CNc3nc(C4CC4)nc4c3CCNCC4)[nH]c2c1.

What is the InChIKey of 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

The InChIKey is ZLGZBHFOCMRECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6/c20-12-3-4-15-16(9-12)24-17(23-15)10-22-19-13-5-7-21-8-6-14(13)25-18(26-19)11-1-2-11/h3-4,9,11,21H,1-2,5-8,10H2,(H,23,24)(H,22,25,26).

What are the key properties of 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?

2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 352.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56894266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).