2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C26H26F3N3O — CID 134790958

IUPAC2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H26F3N3O/c1-33-21-10-6-18(7-11-21)24-22-12-14-32(15-13-23(22)30-25(31-24)19-4-5-19)16-17-2-8-20(9-3-17)26(27,28)29/h2-3,6-11,19H,4-5,12-16H2,1H3
InChIKeyAPZDDHXDAMBHHQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.65
Rot. Bonds5

About 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134790958) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134790958
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C26H26F3N3O/c1-33-21-10-6-18(7-11-21)24-22-12-14-32(15-13-23(22)30-25(31-24)19-4-5-19)16-17-2-8-20(9-3-17)26(27,28)29/h2-3,6-11,19H,4-5,12-16H2,1H3
InChIKeyAPZDDHXDAMBHHQ-UHFFFAOYSA-N
XLogP5.65
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134790958) is 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2ccc(C(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is APZDDHXDAMBHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O/c1-33-21-10-6-18(7-11-21)24-22-12-14-32(15-13-23(22)30-25(31-24)19-4-5-19)16-17-2-8-20(9-3-17)26(27,28)29/h2-3,6-11,19H,4-5,12-16H2,1H3.
What are the key properties of 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 453.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134790958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).