1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione

C13H18N2O3 — CID 46186324

IUPAC1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2[C@H]3CC[C@H](C3)[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O3/c1-7-5-15(13(18)14-12(7)17)11-9-3-2-8(4-9)10(11)6-16/h5,8-11,16H,2-4,6H2,1H3,(H,14,17,18)/t8-,9+,10-,11-/m1/s1
InChIKeyHRULJMMGAVIMBQ-LMLFDSFASA-N
MW250.30 g/mol
LogP0.42
Rot. Bonds2

About 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione

1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione (PubChem CID 46186324) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione
PubChem CID46186324
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2[C@H]3CC[C@H](C3)[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O3/c1-7-5-15(13(18)14-12(7)17)11-9-3-2-8(4-9)10(11)6-16/h5,8-11,16H,2-4,6H2,1H3,(H,14,17,18)/t8-,9+,10-,11-/m1/s1
InChIKeyHRULJMMGAVIMBQ-LMLFDSFASA-N
XLogP0.42
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
CID 14776483
1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101037148
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione (CID 46186324) is 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2[C@H]3CC[C@H](C3)[C@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HRULJMMGAVIMBQ-LMLFDSFASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-7-5-15(13(18)14-12(7)17)11-9-3-2-8(4-9)10(11)6-16/h5,8-11,16H,2-4,6H2,1H3,(H,14,17,18)/t8-,9+,10-,11-/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione?
1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 250.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 46186324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).