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

C15H22F3N3O — CID 143219244

IUPAC2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(OCCCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C15H22F3N3O/c1-10(2)13-20-12-5-8-19-7-4-11(12)14(21-13)22-9-3-6-15(16,17)18/h10,19H,3-9H2,1-2H3
InChIKeyVXHOFCUYUOPDKE-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.01
Rot. Bonds5

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

2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219244) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219244
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(OCCCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C15H22F3N3O/c1-10(2)13-20-12-5-8-19-7-4-11(12)14(21-13)22-9-3-6-15(16,17)18/h10,19H,3-9H2,1-2H3
InChIKeyVXHOFCUYUOPDKE-UHFFFAOYSA-N
XLogP3.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.01
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-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219244) is 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CC(C)c1nc2c(c(OCCCC(F)(F)F)n1)CCNCC2.
What is the InChIKey of 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is VXHOFCUYUOPDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-10(2)13-20-12-5-8-19-7-4-11(12)14(21-13)22-9-3-6-15(16,17)18/h10,19H,3-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 317.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).