N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine

C25H25ClF3N5O2 — CID 71170941

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine (PubChem CID 71170941) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine
• PubChem CID: 71170941
• Molecular Formula: C25H25ClF3N5O2
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine
• SMILES: COCCNCC1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C25H25ClF3N5O2/c1-35-10-9-30-14-16-7-8-31-23-20(11-16)24(33-15-32-23)34-18-5-6-22(21(26)13-18)36-19-4-2-3-17(12-19)25(27,28)29/h2-6,11-13,15,30H,7-10,14H2,1H3,(H2,31,32,33,34)
• InChIKey: USJWJSXPZOBUFT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 80.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine?

The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine (CID 71170941) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine?

The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine is COCCNCC1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.

What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine?

The InChIKey is USJWJSXPZOBUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c1-35-10-9-30-14-16-7-8-31-23-20(11-16)24(33-15-32-23)34-18-5-6-22(21(26)13-18)36-19-4-2-3-17(12-19)25(27,28)29/h2-6,11-13,15,30H,7-10,14H2,1H3,(H2,31,32,33,34).

What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine?

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine has a molecular weight of 519.96 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine is sourced from PubChem (CID 71170941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).