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

C15H20F3N3O — CID 143219170

IUPAC2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)CCCOc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C15H20F3N3O/c16-15(17,18)6-1-9-22-14-11-4-7-19-8-5-12(11)20-13(21-14)10-2-3-10/h10,19H,1-9H2
InChIKeyXAFKUURMEDVJCK-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.76
Rot. Bonds5

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

2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219170) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219170
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)CCCOc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C15H20F3N3O/c16-15(17,18)6-1-9-22-14-11-4-7-19-8-5-12(11)20-13(21-14)10-2-3-10/h10,19H,1-9H2
InChIKeyXAFKUURMEDVJCK-UHFFFAOYSA-N
XLogP2.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.76
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-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219170) is 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC(F)(F)CCCOc1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is XAFKUURMEDVJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c16-15(17,18)6-1-9-22-14-11-4-7-19-8-5-12(11)20-13(21-14)10-2-3-10/h10,19H,1-9H2.
What are the key properties of 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 315.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).