N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C18H27F3N4O3 — CID 155857079

IUPACN-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-3-19(2)16-14-4-8-20(13-6-10-21-11-7-13)9-5-15(14)17-12-18-16;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7)
InChIKeyWKYYKUHVOGQQLA-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.15
Rot. Bonds3

About N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155857079) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155857079
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC NameN-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-3-19(2)16-14-4-8-20(13-6-10-21-11-7-13)9-5-15(14)17-12-18-16;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7)
InChIKeyWKYYKUHVOGQQLA-UHFFFAOYSA-N
XLogP2.15
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744150
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850173
N,N-dimethyl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 134073579
[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155867262
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97381457
3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155841839
1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155836587
7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155854927
2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742823
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 155857079) is N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(C1CCOCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WKYYKUHVOGQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-3-19(2)16-14-4-8-20(13-6-10-21-11-7-13)9-5-15(14)17-12-18-16;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7).
What are the key properties of N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).