2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C19H22F3N3O — CID 59312359

IUPAC2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)CCCOc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C19H22F3N3O/c20-19(21,22)9-4-12-26-18-15-7-10-23-11-8-16(15)24-17(25-18)13-14-5-2-1-3-6-14/h1-3,5-6,23H,4,7-13H2
InChIKeyLCTLIXYFLMEWTG-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.48
Rot. Bonds6

About 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 59312359) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID59312359
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)CCCOc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C19H22F3N3O/c20-19(21,22)9-4-12-26-18-15-7-10-23-11-8-16(15)24-17(25-18)13-14-5-2-1-3-6-14/h1-3,5-6,23H,4,7-13H2
InChIKeyLCTLIXYFLMEWTG-UHFFFAOYSA-N
XLogP3.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 59312359) is 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC(F)(F)CCCOc1nc(Cc2ccccc2)nc2c1CCNCC2.
What is the InChIKey of 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is LCTLIXYFLMEWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c20-19(21,22)9-4-12-26-18-15-7-10-23-11-8-16(15)24-17(25-18)13-14-5-2-1-3-6-14/h1-3,5-6,23H,4,7-13H2.
What are the key properties of 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 365.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 59312359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).