4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one

C17H21N3O5 — CID 58478893

IUPAC4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCOC[C@H]1O[C@@H](n2ccc(Nc3ccccc3)nc2=O)C(OC)[C@H]1O
InChIInChI=1S/C17H21N3O5/c1-23-10-12-14(21)15(24-2)16(25-12)20-9-8-13(19-17(20)22)18-11-6-4-3-5-7-11/h3-9,12,14-16,21H,10H2,1-2H3,(H,18,19,22)/t12-,14+,15?,16-/m1/s1
InChIKeyAUOFSJIFGKGBQO-DJFRYGSHSA-N
MW347.37 g/mol
LogP0.91
Rot. Bonds6

About 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one

4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 58478893) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID58478893
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCOC[C@H]1O[C@@H](n2ccc(Nc3ccccc3)nc2=O)C(OC)[C@H]1O
InChIInChI=1S/C17H21N3O5/c1-23-10-12-14(21)15(24-2)16(25-12)20-9-8-13(19-17(20)22)18-11-6-4-3-5-7-11/h3-9,12,14-16,21H,10H2,1-2H3,(H,18,19,22)/t12-,14+,15?,16-/m1/s1
InChIKeyAUOFSJIFGKGBQO-DJFRYGSHSA-N
XLogP0.91
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-anilino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58192982
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
CID 10404573
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 70999496
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437

Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 58478893) is 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one is COC[C@H]1O[C@@H](n2ccc(Nc3ccccc3)nc2=O)C(OC)[C@H]1O.
What is the InChIKey of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is AUOFSJIFGKGBQO-DJFRYGSHSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-23-10-12-14(21)15(24-2)16(25-12)20-9-8-13(19-17(20)22)18-11-6-4-3-5-7-11/h3-9,12,14-16,21H,10H2,1-2H3,(H,18,19,22)/t12-,14+,15?,16-/m1/s1.
What are the key properties of 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 347.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58478893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).