4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one

C16H17N3O3 — CID 3013094

IUPAC4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one
SMILESCC1=C[C@](CO)(c2ccccc2)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C16H17N3O3/c1-11-9-16(10-20,12-5-3-2-4-6-12)22-14(11)19-8-7-13(17)18-15(19)21/h2-9,14,20H,10H2,1H3,(H2,17,18,21)/t14-,16+/m1/s1
InChIKeyFWSSTPYALQQPCQ-ZBFHGGJFSA-N
MW299.33 g/mol
LogP1.19
Rot. Bonds3

About 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one (PubChem CID 3013094) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one
PubChem CID3013094
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one
SMILESCC1=C[C@](CO)(c2ccccc2)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C16H17N3O3/c1-11-9-16(10-20,12-5-3-2-4-6-12)22-14(11)19-8-7-13(17)18-15(19)21/h2-9,14,20H,10H2,1H3,(H2,17,18,21)/t14-,16+/m1/s1
InChIKeyFWSSTPYALQQPCQ-ZBFHGGJFSA-N
XLogP1.19
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one
CID 11482118
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidin-2-one
CID 66725496
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 144766969
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(1R)-4,4-bis(hydroxymethyl)-2,3-dimethylcyclopent-2-en-1-yl]pyrimidin-2-one
CID 3013709
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 5276957
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(E)-prop-1-enyl]oxolan-2-yl]pyrimidin-2-one
CID 23519674

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one (CID 3013094) is 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one is CC1=C[C@](CO)(c2ccccc2)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one?
The InChIKey is FWSSTPYALQQPCQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-9-16(10-20,12-5-3-2-4-6-12)22-14(11)19-8-7-13(17)18-15(19)21/h2-9,14,20H,10H2,1H3,(H2,17,18,21)/t14-,16+/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one has a molecular weight of 299.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 3013094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).