4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid

C14H19F3N4O3 — CID 155854499

IUPAC4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(N3CCOCC3)n1)CCNCC2
InChIInChI=1S/C12H18N4O.C2HF3O2/c1-3-13-4-2-11-10(1)12(15-9-14-11)16-5-7-17-8-6-16;3-2(4,5)1(6)7/h9,13H,1-8H2;(H,6,7)
InChIKeyAHLWMZXXRXIJIW-UHFFFAOYSA-N
MW348.33 g/mol
LogP0.63
Rot. Bonds1

About 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid

4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155854499) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID155854499
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(N3CCOCC3)n1)CCNCC2
InChIInChI=1S/C12H18N4O.C2HF3O2/c1-3-13-4-2-11-10(1)12(15-9-14-11)16-5-7-17-8-6-16;3-2(4,5)1(6)7/h9,13H,1-8H2;(H,6,7)
InChIKeyAHLWMZXXRXIJIW-UHFFFAOYSA-N
XLogP0.63
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118744217
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
CID 131685908
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56889018
1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
CID 56902492
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;dihydrochloride
CID 154583498
4-(7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
CID 152780292
[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
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370

Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid (CID 155854499) is 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1nc2c(c(N3CCOCC3)n1)CCNCC2.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is AHLWMZXXRXIJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.C2HF3O2/c1-3-13-4-2-11-10(1)12(15-9-14-11)16-5-7-17-8-6-16;3-2(4,5)1(6)7/h9,13H,1-8H2;(H,6,7).
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 348.33 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).