N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H17F3N4O — CID 56886165

IUPACN-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)Oc1ccccc1CNc1ncnc2c1CCNCC2
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)24-14-4-2-1-3-11(14)9-21-15-12-5-7-20-8-6-13(12)22-10-23-15/h1-4,10,20H,5-9H2,(H,21,22,23)
InChIKeyOIWHTPXWUVDWRC-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.68
Rot. Bonds4

About N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56886165) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56886165
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC NameN-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)Oc1ccccc1CNc1ncnc2c1CCNCC2
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)24-14-4-2-1-3-11(14)9-21-15-12-5-7-20-8-6-13(12)22-10-23-15/h1-4,10,20H,5-9H2,(H,21,22,23)
InChIKeyOIWHTPXWUVDWRC-UHFFFAOYSA-N
XLogP2.68
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
N-[(2-methylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62833504
N-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101711
1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
CID 56900977
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
5-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 171705268
2,3,5,6-tetrafluoro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 133370814
2,6-dichloro-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 65467198
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95872985
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154889602
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299

Frequently Asked Questions

What is the IUPAC name of N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56886165) is N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is FC(F)(F)Oc1ccccc1CNc1ncnc2c1CCNCC2.
What is the InChIKey of N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is OIWHTPXWUVDWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)24-14-4-2-1-3-11(14)9-21-15-12-5-7-20-8-6-13(12)22-10-23-15/h1-4,10,20H,5-9H2,(H,21,22,23).
What are the key properties of N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 338.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56886165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).