1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C16H18ClN5O4 — CID 163978585

IUPAC1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@@]12CN(c3ccnc(Cl)n3)[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O
InChIInChI=1S/C16H18ClN5O4/c1-3-16-7-22(9-4-5-18-14(17)19-9)10(11(16)23)13(26-16)21-6-8(2)12(24)20-15(21)25/h4-6,10-11,13,23H,3,7H2,1-2H3,(H,20,24,25)/t10-,11+,13-,16+/m1/s1
InChIKeyZISLIXQZQQBFMF-WNCDQNTKSA-N
MW379.80 g/mol
LogP0.22
Rot. Bonds3

About 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 163978585) has the molecular formula C16H18ClN5O4 and a molecular weight of 379.80 g/mol. Its IUPAC name is 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID163978585
Molecular FormulaC16H18ClN5O4
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@@]12CN(c3ccnc(Cl)n3)[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O
InChIInChI=1S/C16H18ClN5O4/c1-3-16-7-22(9-4-5-18-14(17)19-9)10(11(16)23)13(26-16)21-6-8(2)12(24)20-15(21)25/h4-6,10-11,13,23H,3,7H2,1-2H3,(H,20,24,25)/t10-,11+,13-,16+/m1/s1
InChIKeyZISLIXQZQQBFMF-WNCDQNTKSA-N
XLogP0.22
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163695908
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531871
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 172812580
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(1S,3R,4R,7S)-1-ethyl-7-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261009
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide
CID 159855006
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 163978585) is 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is CC[C@@]12CN(c3ccnc(Cl)n3)[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.
What is the InChIKey of 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZISLIXQZQQBFMF-WNCDQNTKSA-N. The full InChI is InChI=1S/C16H18ClN5O4/c1-3-16-7-22(9-4-5-18-14(17)19-9)10(11(16)23)13(26-16)21-6-8(2)12(24)20-15(21)25/h4-6,10-11,13,23H,3,7H2,1-2H3,(H,20,24,25)/t10-,11+,13-,16+/m1/s1.
What are the key properties of 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 379.80 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 163978585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).