1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione

C13H17ClN2O3 — CID 158504531

IUPAC1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C[C@H]2[C@@H]3CC(O)[C@H]2C[C@@H]3Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H17ClN2O3/c1-6-4-16(13(19)15-12(6)18)5-9-7-3-11(17)8(9)2-10(7)14/h4,7-11,17H,2-3,5H2,1H3,(H,15,18,19)/t7-,8-,9-,10-,11?/m0/s1
InChIKeyHKHRKQQMCIKPCU-LJHPZOEFSA-N
MW284.74 g/mol
LogP0.47
Rot. Bonds2

About 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione

1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 158504531) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID158504531
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C[C@H]2[C@@H]3CC(O)[C@H]2C[C@@H]3Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H17ClN2O3/c1-6-4-16(13(19)15-12(6)18)5-9-7-3-11(17)8(9)2-10(7)14/h4,7-11,17H,2-3,5H2,1H3,(H,15,18,19)/t7-,8-,9-,10-,11?/m0/s1
InChIKeyHKHRKQQMCIKPCU-LJHPZOEFSA-N
XLogP0.47
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,2R,4R)-2-hydroxy-4-(hydroxymethyl)cyclobutyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11447810
1-[[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10801040
1-[[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 102310039
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 712759
amino-dimethyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]azanium
CID 20676015
1-[(2E)-2-(2-hydroxycyclobutylidene)ethyl]-5-methylpyrimidine-2,4-dione
CID 11264529
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
CID 101334214
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
azanium;1-[(5-dimethylphosphoryloxolan-2-yl)methyl]-5-methylpyrimidine-2,4-dione;hydroxy-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]oxolan-2-yl]phosphinate
CID 161478399

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione (CID 158504531) is 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(C[C@H]2[C@@H]3CC(O)[C@H]2C[C@@H]3Cl)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HKHRKQQMCIKPCU-LJHPZOEFSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-6-4-16(13(19)15-12(6)18)5-9-7-3-11(17)8(9)2-10(7)14/h4,7-11,17H,2-3,5H2,1H3,(H,15,18,19)/t7-,8-,9-,10-,11?/m0/s1.
What are the key properties of 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 284.74 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158504531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).