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

C14H20F3N3O — CID 143219267

IUPAC2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(OCCCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C14H20F3N3O/c1-2-12-19-11-5-8-18-7-4-10(11)13(20-12)21-9-3-6-14(15,16)17/h18H,2-9H2,1H3
InChIKeyIMJCQEMJAPUICC-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.45
Rot. Bonds5

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

2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219267) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219267
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(OCCCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C14H20F3N3O/c1-2-12-19-11-5-8-18-7-4-10(11)13(20-12)21-9-3-6-14(15,16)17/h18H,2-9H2,1H3
InChIKeyIMJCQEMJAPUICC-UHFFFAOYSA-N
XLogP2.45
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.45
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-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219267) is 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CCc1nc2c(c(OCCCC(F)(F)F)n1)CCNCC2.
What is the InChIKey of 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is IMJCQEMJAPUICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-2-12-19-11-5-8-18-7-4-10(11)13(20-12)21-9-3-6-14(15,16)17/h18H,2-9H2,1H3.
What are the key properties of 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 303.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).