4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid

C12H14ClF3N4O3 — CID 86663163

IUPAC4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESClc1nc2c(c(N3CCOCC3)n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN4O.C2HF3O2/c11-10-13-8-6-12-5-7(8)9(14-10)15-1-3-16-4-2-15;3-2(4,5)1(6)7/h12H,1-6H2;(H,6,7)
InChIKeyZKTCMFYEIZALOZ-UHFFFAOYSA-N
MW354.72 g/mol
LogP1.20
Rot. Bonds1

About 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid

4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 86663163) has the molecular formula C12H14ClF3N4O3 and a molecular weight of 354.72 g/mol. Its IUPAC name is 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID86663163
Molecular FormulaC12H14ClF3N4O3
Molecular Weight354.72 g/mol
Exact Mass354.07
IUPAC Name4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESClc1nc2c(c(N3CCOCC3)n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN4O.C2HF3O2/c11-10-13-8-6-12-5-7(8)9(14-10)15-1-3-16-4-2-15;3-2(4,5)1(6)7/h12H,1-6H2;(H,6,7)
InChIKeyZKTCMFYEIZALOZ-UHFFFAOYSA-N
XLogP1.20
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-{2-[4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]ethoxy}ethanol
CID 56906444
6-(Morpholin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67052719
1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843438
4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 175750355
4-(azetidin-1-yl)-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 176386315
Ethyl {4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}acetate
CID 50972640
4-[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]morpholine
CID 114739896
Tert-butyl 2-chloro-4-morpholino-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 71540665
4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine
CID 83863064
(S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine hydrochloride
CID 86663150
(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
CID 86663151
(S)-4-(2-chloro-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
CID 86663154

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid (CID 86663163) is 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid is Clc1nc2c(c(N3CCOCC3)n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is ZKTCMFYEIZALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O.C2HF3O2/c11-10-13-8-6-12-5-7(8)9(14-10)15-1-3-16-4-2-15;3-2(4,5)1(6)7/h12H,1-6H2;(H,6,7).
What are the key properties of 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid?
4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 354.72 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86663163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).