(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C17H17F3N4O3 — CID 118743589

IUPAC(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(C(=O)c1ccncc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O.C2HF3O2/c1-11-13-4-8-19(9-5-14(13)18-10-17-11)15(20)12-2-6-16-7-3-12;3-2(4,5)1(6)7/h2-3,6-7,10H,4-5,8-9H2,1H3;(H,6,7)
InChIKeyJEXJEFVCYYOHLH-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.05
Rot. Bonds1

About (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743589) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743589
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(C(=O)c1ccncc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O.C2HF3O2/c1-11-13-4-8-19(9-5-14(13)18-10-17-11)15(20)12-2-6-16-7-3-12;3-2(4,5)1(6)7/h2-3,6-7,10H,4-5,8-9H2,1H3;(H,6,7)
InChIKeyJEXJEFVCYYOHLH-UHFFFAOYSA-N
XLogP2.05
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687961
[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone
CID 97404713
[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
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone
CID 97404764
(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843838
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 131684277
2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131683785

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743589) is (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ncnc2c1CCN(C(=O)c1ccncc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JEXJEFVCYYOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.C2HF3O2/c1-11-13-4-8-19(9-5-14(13)18-10-17-11)15(20)12-2-6-16-7-3-12;3-2(4,5)1(6)7/h2-3,6-7,10H,4-5,8-9H2,1H3;(H,6,7).
What are the key properties of (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 382.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).