2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C14H18F3N3O — CID 11689300

IUPAC2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)CCOc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)5-8-21-13-10-3-6-18-7-4-11(10)19-12(20-13)9-1-2-9/h9,18H,1-8H2
InChIKeyHIKDXGACWJATRS-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.37
Rot. Bonds4

About 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 11689300) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID11689300
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)CCOc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)5-8-21-13-10-3-6-18-7-4-11(10)19-12(20-13)9-1-2-9/h9,18H,1-8H2
InChIKeyHIKDXGACWJATRS-UHFFFAOYSA-N
XLogP2.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Related Compounds

4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 73355001
2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
CID 164642709
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-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
1-[2-Cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 69576911
4-(Difluoromethoxy)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117678140
2-[2-Cyclopropyl-4-ethyl-6-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]ethanamine
CID 143219149

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 11689300) is 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC(F)(F)CCOc1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is HIKDXGACWJATRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)5-8-21-13-10-3-6-18-7-4-11(10)19-12(20-13)9-1-2-9/h9,18H,1-8H2.
What are the key properties of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 301.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 11689300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).