1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C12H14ClN5O3 — CID 512333

IUPAC1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CCl)O2)c(=O)nc1-n1cncn1
InChIInChI=1S/C12H14ClN5O3/c1-7-4-17(10-2-8(19)9(3-13)21-10)12(20)16-11(7)18-6-14-5-15-18/h4-6,8-10,19H,2-3H2,1H3/t8-,9+,10+/m0/s1
InChIKeyPDTYFSKQWVDABZ-IVZWLZJFSA-N
MW311.73 g/mol
LogP0.02
Rot. Bonds3

About 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 512333) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID512333
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CCl)O2)c(=O)nc1-n1cncn1
InChIInChI=1S/C12H14ClN5O3/c1-7-4-17(10-2-8(19)9(3-13)21-10)12(20)16-11(7)18-6-14-5-15-18/h4-6,8-10,19H,2-3H2,1H3/t8-,9+,10+/m0/s1
InChIKeyPDTYFSKQWVDABZ-IVZWLZJFSA-N
XLogP0.02
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 6451092
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-pyrrolidin-1-ylpyrimidin-2-one
CID 165413697
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
[(1R,3R)-2-fluoro-3-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclobutyl]methyl acetate
CID 143241475
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 131674985
2-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-4-one
CID 11107495
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 95166387
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 71834936
1-[(2S,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 124891500
1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 98225643
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 140877194

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 512333) is 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is Cc1cn([C@H]2C[C@H](O)[C@@H](CCl)O2)c(=O)nc1-n1cncn1.
What is the InChIKey of 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is PDTYFSKQWVDABZ-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-7-4-17(10-2-8(19)9(3-13)21-10)12(20)16-11(7)18-6-14-5-15-18/h4-6,8-10,19H,2-3H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 311.73 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 512333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).