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

C10H12F3N3O — CID 115046046

IUPAC4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(C(F)(F)F)nc2c1CCNCC2
InChIInChI=1S/C10H12F3N3O/c1-17-8-6-2-4-14-5-3-7(6)15-9(16-8)10(11,12)13/h14H,2-5H2,1H3
InChIKeyVFBGCHAOHVKIQA-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.19
Rot. Bonds1

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

4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 115046046) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID115046046
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(C(F)(F)F)nc2c1CCNCC2
InChIInChI=1S/C10H12F3N3O/c1-17-8-6-2-4-14-5-3-7(6)15-9(16-8)10(11,12)13/h14H,2-5H2,1H3
InChIKeyVFBGCHAOHVKIQA-UHFFFAOYSA-N
XLogP1.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 115046046) is 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is COc1nc(C(F)(F)F)nc2c1CCNCC2.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is VFBGCHAOHVKIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-17-8-6-2-4-14-5-3-7(6)15-9(16-8)10(11,12)13/h14H,2-5H2,1H3.
What are the key properties of 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 247.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 115046046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).