N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C25H27BrF3N5 — CID 58972563

About N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972563) has the molecular formula C25H27BrF3N5 and a molecular weight of 534.42 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972563
• Molecular Formula: C25H27BrF3N5
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.14
• IUPAC Name: N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(C)c1nc2c(c(NCCc3ccccc3Br)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C25H27BrF3N5/c1-16(2)22-32-21-11-15-34(24-19(25(27,28)29)7-5-12-31-24)14-10-18(21)23(33-22)30-13-9-17-6-3-4-8-20(17)26/h3-8,12,16H,9-11,13-15H2,1-2H3,(H,30,32,33)
• InChIKey: FUULNZMAUZTJKB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The IUPAC name of N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972563) is N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(NCCc3ccccc3Br)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The InChIKey is FUULNZMAUZTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N5/c1-16(2)22-32-21-11-15-34(24-19(25(27,28)29)7-5-12-31-24)14-10-18(21)23(33-22)30-13-9-17-6-3-4-8-20(17)26/h3-8,12,16H,9-11,13-15H2,1-2H3,(H,30,32,33).

What are the key properties of N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 534.42 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-bromophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).