4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

C10H14ClN3O3 — CID 57212120

IUPAC4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@H]2CC(Cl)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C10H14ClN3O3/c1-5-3-14(10(16)13-9(5)12)8-2-6(11)7(4-15)17-8/h3,6-8,15H,2,4H2,1H3,(H2,12,13,16)/t6?,7-,8-/m1/s1
InChIKeyPQRKRQWMFKVXCD-SPDVFEMOSA-N
MW259.69 g/mol
LogP0.02
Rot. Bonds2

About 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 57212120) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID57212120
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@H]2CC(Cl)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C10H14ClN3O3/c1-5-3-14(10(16)13-9(5)12)8-2-6(11)7(4-15)17-8/h3,6-8,15H,2,4H2,1H3,(H2,12,13,16)/t6?,7-,8-/m1/s1
InChIKeyPQRKRQWMFKVXCD-SPDVFEMOSA-N
XLogP0.02
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 57212120) is 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is Cc1cn([C@H]2CC(Cl)[C@@H](CO)O2)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is PQRKRQWMFKVXCD-SPDVFEMOSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-5-3-14(10(16)13-9(5)12)8-2-6(11)7(4-15)17-8/h3,6-8,15H,2,4H2,1H3,(H2,12,13,16)/t6?,7-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 259.69 g/mol, XLogP of 0.02, 2 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)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 57212120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).