4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N6O6 — CID 155831789

IUPAC4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCOCC2c2nccc(N3CCCC3)n2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.2C2HF3O2/c1-24-16-10-15(19-12-20-16)23-8-9-25-11-13(23)17-18-5-4-14(21-17)22-6-2-3-7-22;2*3-2(4,5)1(6)7/h4-5,10,12-13H,2-3,6-9,11H2,1H3;2*(H,6,7)
InChIKeyQTVCNIARPSQBOH-UHFFFAOYSA-N
MW570.45 g/mol
LogP2.72
Rot. Bonds4

About 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831789) has the molecular formula C21H24F6N6O6 and a molecular weight of 570.45 g/mol. Its IUPAC name is 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831789
Molecular FormulaC21H24F6N6O6
Molecular Weight570.45 g/mol
Exact Mass570.17
IUPAC Name4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCOCC2c2nccc(N3CCCC3)n2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.2C2HF3O2/c1-24-16-10-15(19-12-20-16)23-8-9-25-11-13(23)17-18-5-4-14(21-17)22-6-2-3-7-22;2*3-2(4,5)1(6)7/h4-5,10,12-13H,2-3,6-9,11H2,1H3;2*(H,6,7)
InChIKeyQTVCNIARPSQBOH-UHFFFAOYSA-N
XLogP2.72
TPSA151.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(6-methoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510722
4-Methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154924352
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
1-[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155828613
(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155847195
1-(2-Methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155856591
N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155862929
(3S)-4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97486928
(3R)-4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97486930
N-cyclopentyl-2-[(3S)-4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine
CID 97487459
N-cyclopentyl-2-[(3R)-4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine
CID 97487461

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155831789) is 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCOCC2c2nccc(N3CCCC3)n2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QTVCNIARPSQBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.2C2HF3O2/c1-24-16-10-15(19-12-20-16)23-8-9-25-11-13(23)17-18-5-4-14(21-17)22-6-2-3-7-22;2*3-2(4,5)1(6)7/h4-5,10,12-13H,2-3,6-9,11H2,1H3;2*(H,6,7).
What are the key properties of 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).