2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C16H23F3N4O6S — CID 155836444

IUPAC2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2S(=O)(=O)C2CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O4S.C2HF3O2/c1-21-8-6-15-13-4-5-16-14(17-13)12-10-22-9-7-18(12)23(19,20)11-2-3-11;3-2(4,5)1(6)7/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16,17);(H,6,7)
InChIKeyDUJPPQAATJHJTK-UHFFFAOYSA-N
MW456.44 g/mol
LogP1.03
Rot. Bonds7

About 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155836444) has the molecular formula C16H23F3N4O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155836444
Molecular FormulaC16H23F3N4O6S
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC Name2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2S(=O)(=O)C2CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O4S.C2HF3O2/c1-21-8-6-15-13-4-5-16-14(17-13)12-10-22-9-7-18(12)23(19,20)11-2-3-11;3-2(4,5)1(6)7/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16,17);(H,6,7)
InChIKeyDUJPPQAATJHJTK-UHFFFAOYSA-N
XLogP1.03
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150
[(3R)-3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone
CID 97486030
[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone
CID 131643119
N-(cyclopropylmethyl)-2-[(3R)-4-methylsulfonylmorpholin-3-yl]pyrimidin-4-amine
CID 97485736
N-(2-methoxyethyl)-2-[(3S)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine
CID 97487347
2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840555
N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171695745
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846866
1-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842670
N-(furan-2-ylmethyl)-2-[(3R)-4-methylsulfonylmorpholin-3-yl]pyrimidin-4-amine
CID 97485111
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 155836444) is 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2S(=O)(=O)C2CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DUJPPQAATJHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S.C2HF3O2/c1-21-8-6-15-13-4-5-16-14(17-13)12-10-22-9-7-18(12)23(19,20)11-2-3-11;3-2(4,5)1(6)7/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16,17);(H,6,7).
What are the key properties of 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).