4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one

C12H17Cl2N3O2 — CID 126759285

IUPAC4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](Cl)[C@@H]1C
InChIInChI=1S/C12H17Cl2N3O2/c1-3-12(6-13)7(2)9(14)10(19-12)17-5-4-8(15)16-11(17)18/h4-5,7,9-10H,3,6H2,1-2H3,(H2,15,16,18)/t7-,9+,10+,12-/m0/s1
InChIKeyPKRHHUILWLOIFD-UYAIAHHASA-N
MW306.19 g/mol
LogP1.99
Rot. Bonds3

About 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 126759285) has the molecular formula C12H17Cl2N3O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one
PubChem CID126759285
Molecular FormulaC12H17Cl2N3O2
Molecular Weight306.19 g/mol
Exact Mass305.07
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one
SMILESCC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](Cl)[C@@H]1C
InChIInChI=1S/C12H17Cl2N3O2/c1-3-12(6-13)7(2)9(14)10(19-12)17-5-4-8(15)16-11(17)18/h4-5,7,9-10H,3,6H2,1-2H3,(H2,15,16,18)/t7-,9+,10+,12-/m0/s1
InChIKeyPKRHHUILWLOIFD-UYAIAHHASA-N
XLogP1.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
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,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 169068298
1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 159193441
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one
CID 118300189
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
CID 169068340
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
CID 123364261

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one (CID 126759285) is 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one is CC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](Cl)[C@@H]1C.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is PKRHHUILWLOIFD-UYAIAHHASA-N. The full InChI is InChI=1S/C12H17Cl2N3O2/c1-3-12(6-13)7(2)9(14)10(19-12)17-5-4-8(15)16-11(17)18/h4-5,7,9-10H,3,6H2,1-2H3,(H2,15,16,18)/t7-,9+,10+,12-/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 306.19 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 126759285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).