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

C11H14F3N3O — CID 143219250

IUPAC2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(OCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C11H14F3N3O/c1-7-16-9-3-5-15-4-2-8(9)10(17-7)18-6-11(12,13)14/h15H,2-6H2,1H3
InChIKeyQZUSGORKOZUJNX-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.41
Rot. Bonds2

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

2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219250) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219250
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(OCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C11H14F3N3O/c1-7-16-9-3-5-15-4-2-8(9)10(17-7)18-6-11(12,13)14/h15H,2-6H2,1H3
InChIKeyQZUSGORKOZUJNX-UHFFFAOYSA-N
XLogP1.41
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Related Compounds

4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50988019
4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 73355001
7-(2-Methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516607
2-methyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
CID 22943724
2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
CID 11581847
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
CID 11689299
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 11689300
2-Cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 11709448
Tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 11711079
2-benzyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 59312359
2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 67098227
2-Cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
CID 69570433

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219250) is 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1nc2c(c(OCC(F)(F)F)n1)CCNCC2.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is QZUSGORKOZUJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-7-16-9-3-5-15-4-2-8(9)10(17-7)18-6-11(12,13)14/h15H,2-6H2,1H3.
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 261.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).