(2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol

C19H25FN3O4+ — CID 171556869

IUPAC(2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol
SMILESCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](c2ccccc2)[C@@H]1Nc1nc(CF)cc[n+]1C
InChIInChI=1S/C19H24FN3O4/c1-23-9-8-13(10-20)21-19(23)22-15-17(12-6-4-3-5-7-12)27-14(11-24)16(25)18(15)26-2/h3-9,14-18,24-25H,10-11H2,1-2H3/p+1/t14-,15+,16+,17+,18-/m1/s1
InChIKeyBAVLETRXNFANJF-RSJGLCBASA-O
MW378.42 g/mol
LogP0.66
Rot. Bonds6

About (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol

(2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol (PubChem CID 171556869) has the molecular formula C19H25FN3O4+ and a molecular weight of 378.42 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol
PubChem CID171556869
Molecular FormulaC19H25FN3O4+
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name(2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol
SMILESCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](c2ccccc2)[C@@H]1Nc1nc(CF)cc[n+]1C
InChIInChI=1S/C19H24FN3O4/c1-23-9-8-13(10-20)21-19(23)22-15-17(12-6-4-3-5-7-12)27-14(11-24)16(25)18(15)26-2/h3-9,14-18,24-25H,10-11H2,1-2H3/p+1/t14-,15+,16+,17+,18-/m1/s1
InChIKeyBAVLETRXNFANJF-RSJGLCBASA-O
XLogP0.66
TPSA87.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719917
4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-5-propan-2-ylpyrimidin-2-amine
CID 68325419
N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-5-propylpyrimidin-2-amine
CID 68325432
N-(2-fluoro-4-morpholin-2-ylphenyl)-5-propylpyrimidin-2-amine
CID 68325434
N-[4-[(2R)-morpholin-2-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 68325548
5-ethyl-N-(2-fluoro-4-morpholin-2-ylphenyl)pyrimidin-2-amine
CID 68325597
5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325698
N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-5-propylpyrimidin-2-amine
CID 68325725
5-ethyl-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325726
5-ethyl-N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325753
4-cyclopropyl-5-fluoro-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325767
4-[[2-(Butylamino)-5-[5-(propan-2-yloxymethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439795

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol?
The IUPAC name of (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol (CID 171556869) is (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol?
The canonical SMILES for (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol is CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](c2ccccc2)[C@@H]1Nc1nc(CF)cc[n+]1C.
What is the InChIKey of (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol?
The InChIKey is BAVLETRXNFANJF-RSJGLCBASA-O. The full InChI is InChI=1S/C19H24FN3O4/c1-23-9-8-13(10-20)21-19(23)22-15-17(12-6-4-3-5-7-12)27-14(11-24)16(25)18(15)26-2/h3-9,14-18,24-25H,10-11H2,1-2H3/p+1/t14-,15+,16+,17+,18-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol?
(2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol has a molecular weight of 378.42 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-5-[[4-(fluoromethyl)-1-methylpyrimidin-1-ium-2-yl]amino]-2-(hydroxymethyl)-4-methoxy-6-phenyloxan-3-ol is sourced from PubChem (CID 171556869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).