1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione

C18H21Cl2N3O4 — CID 57136416

IUPAC1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNCc3cccc(Cl)c3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21Cl2N3O4/c1-2-10-9-23(18(26)22-17(10)25)15-6-13(24)14(27-15)8-21-7-11-4-3-5-12(19)16(11)20/h3-5,9,13-15,21,24H,2,6-8H2,1H3,(H,22,25,26)/t13?,14-,15-/m0/s1
InChIKeyGVUNXGHTPXWRAI-FGRDXJNISA-N
MW414.29 g/mol
LogP1.84
Rot. Bonds6

About 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione

1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione (PubChem CID 57136416) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
PubChem CID57136416
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNCc3cccc(Cl)c3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21Cl2N3O4/c1-2-10-9-23(18(26)22-17(10)25)15-6-13(24)14(27-15)8-21-7-11-4-3-5-12(19)16(11)20/h3-5,9,13-15,21,24H,2,6-8H2,1H3,(H,22,25,26)/t13?,14-,15-/m0/s1
InChIKeyGVUNXGHTPXWRAI-FGRDXJNISA-N
XLogP1.84
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
5-(2,6-dichlorophenoxy)-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]pentanamide
CID 18633435
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 57058563
N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide
CID 56993016
2-(benzenesulfonyl)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 57168397
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
CID 57238319
2-chloro-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
CID 67700938
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9,10-dihydroanthracene-9-carboxamide
CID 5275938
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(4-phenylbutyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54180454
1-[(2R,4S,5R)-4-hydroxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101050691
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione (CID 57136416) is 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione is CCc1cn([C@@H]2CC(O)[C@H](CNCc3cccc(Cl)c3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is GVUNXGHTPXWRAI-FGRDXJNISA-N. The full InChI is InChI=1S/C18H21Cl2N3O4/c1-2-10-9-23(18(26)22-17(10)25)15-6-13(24)14(27-15)8-21-7-11-4-3-5-12(19)16(11)20/h3-5,9,13-15,21,24H,2,6-8H2,1H3,(H,22,25,26)/t13?,14-,15-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione?
1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 414.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 57136416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).