3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one

C11H13F3N2O — CID 59283970

IUPAC3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
SMILESCc1c(C(F)(F)F)n2c(nc1=O)CCCCC2
InChIInChI=1S/C11H13F3N2O/c1-7-9(11(12,13)14)16-6-4-2-3-5-8(16)15-10(7)17/h2-6H2,1H3
InChIKeyBOBYOEIWNBHHOQ-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.30
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one

3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one (PubChem CID 59283970) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
PubChem CID59283970
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
SMILESCc1c(C(F)(F)F)n2c(nc1=O)CCCCC2
InChIInChI=1S/C11H13F3N2O/c1-7-9(11(12,13)14)16-6-4-2-3-5-8(16)15-10(7)17/h2-6H2,1H3
InChIKeyBOBYOEIWNBHHOQ-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The IUPAC name of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one (CID 59283970) is 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one is Cc1c(C(F)(F)F)n2c(nc1=O)CCCCC2.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
The InChIKey is BOBYOEIWNBHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-7-9(11(12,13)14)16-6-4-2-3-5-8(16)15-10(7)17/h2-6H2,1H3.
What are the key properties of 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one?
3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one is sourced from PubChem (CID 59283970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).