4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C16H20F3N5O3 — CID 155855520

IUPAC4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O.C2HF3O2/c1-18-8-5-15-13(18)9-19-6-3-11-12(4-7-19)16-10-17-14(11)20-2;3-2(4,5)1(6)7/h5,8,10H,3-4,6-7,9H2,1-2H3;(H,6,7)
InChIKeyBNHIQCCRHHBTSI-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.45
Rot. Bonds3

About 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155855520) has the molecular formula C16H20F3N5O3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155855520
Molecular FormulaC16H20F3N5O3
Molecular Weight387.36 g/mol
Exact Mass387.15
IUPAC Name4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O.C2HF3O2/c1-18-8-5-15-13(18)9-19-6-3-11-12(4-7-19)16-10-17-14(11)20-2;3-2(4,5)1(6)7/h5,8,10H,3-4,6-7,9H2,1-2H3;(H,6,7)
InChIKeyBNHIQCCRHHBTSI-UHFFFAOYSA-N
XLogP1.45
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
N,N-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155849666
3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155855146
[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol;2,2,2-trifluoroacetic acid
CID 155843867
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
CID 146039988
4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425
(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 126807140
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
4-(4-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155829708

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155855520) is 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is COc1ncnc2c1CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is BNHIQCCRHHBTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.C2HF3O2/c1-18-8-5-15-13(18)9-19-6-3-11-12(4-7-19)16-10-17-14(11)20-2;3-2(4,5)1(6)7/h5,8,10H,3-4,6-7,9H2,1-2H3;(H,6,7).
What are the key properties of 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 387.36 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).