4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C16H18F3N3O3S — CID 118743407

IUPAC4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3OS.C2HF3O2/c1-18-14-12-4-6-17(9-11-3-2-8-19-11)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h2-3,8,10H,4-7,9H2,1H3;(H,6,7)
InChIKeyKAFACRQFBMEMPE-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.78
Rot. Bonds3

About 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118743407) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118743407
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3OS.C2HF3O2/c1-18-14-12-4-6-17(9-11-3-2-8-19-11)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h2-3,8,10H,4-7,9H2,1H3;(H,6,7)
InChIKeyKAFACRQFBMEMPE-UHFFFAOYSA-N
XLogP2.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(furan-3-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155857006
4-(1-methylpyrazol-4-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855248
4-methoxy-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855520
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
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
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
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
CID 97404879
7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155850054
3-[(4-methylpiperazin-1-yl)methyl]-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747255

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118743407) is 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is COc1ncnc2c1CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is KAFACRQFBMEMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS.C2HF3O2/c1-18-14-12-4-6-17(9-11-3-2-8-19-11)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h2-3,8,10H,4-7,9H2,1H3;(H,6,7).
What are the key properties of 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 389.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).