4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

C24H28F6N4O6 — CID 155826620

IUPAC4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN2CCOCC2c2nccc(N3CCCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.2C2HF3O2/c1-25-17-6-4-5-16(13-17)14-24-11-12-26-15-18(24)20-21-8-7-19(22-20)23-9-2-3-10-23;2*3-2(4,5)1(6)7/h4-8,13,18H,2-3,9-12,14-15H2,1H3;2*(H,6,7)
InChIKeyASDOJLUFMREIOT-UHFFFAOYSA-N
MW582.50 g/mol
LogP3.93
Rot. Bonds5

About 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826620) has the molecular formula C24H28F6N4O6 and a molecular weight of 582.50 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826620
Molecular FormulaC24H28F6N4O6
Molecular Weight582.50 g/mol
Exact Mass582.19
IUPAC Name4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN2CCOCC2c2nccc(N3CCCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.2C2HF3O2/c1-25-17-6-4-5-16(13-17)14-24-11-12-26-15-18(24)20-21-8-7-19(22-20)23-9-2-3-10-23;2*3-2(4,5)1(6)7/h4-8,13,18H,2-3,9-12,14-15H2,1H3;2*(H,6,7)
InChIKeyASDOJLUFMREIOT-UHFFFAOYSA-N
XLogP3.93
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[(3-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97486112
3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155827817
(3S)-4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97484662
1-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842670
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155844716
2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-pyridin-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832288
4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
CID 155842653
4-[(2-fluorophenyl)methyl]-3-(4-morpholin-4-ylpyrimidin-2-yl)morpholine
CID 131640087
(3S)-3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine
CID 97486436
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155826620) is 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN2CCOCC2c2nccc(N3CCCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ASDOJLUFMREIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2C2HF3O2/c1-25-17-6-4-5-16(13-17)14-24-11-12-26-15-18(24)20-21-8-7-19(22-20)23-9-2-3-10-23;2*3-2(4,5)1(6)7/h4-8,13,18H,2-3,9-12,14-15H2,1H3;2*(H,6,7).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).