1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione

C12H16N2O3 — CID 89476260

IUPAC1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H]CC1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H16N2O3/c1-7-3-4-9(5-10(7)15)14-6-8(2)11(16)13-12(14)17/h3-4,6-7,9-10,15H,5H2,1-2H3,(H,13,16,17)/t7?,9-,10+/m1/s1/i1D
InChIKeyAJVCGOCXRKHAAI-XQIYOWKFSA-N
MW237.28 g/mol
LogP0.34
Rot. Bonds2

About 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 89476260) has the molecular formula C12H16N2O3 and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione
PubChem CID89476260
Molecular FormulaC12H16N2O3
Molecular Weight237.28 g/mol
Exact Mass237.12
IUPAC Name1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H]CC1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C12H16N2O3/c1-7-3-4-9(5-10(7)15)14-6-8(2)11(16)13-12(14)17/h3-4,6-7,9-10,15H,5H2,1-2H3,(H,13,16,17)/t7?,9-,10+/m1/s1/i1D
InChIKeyAJVCGOCXRKHAAI-XQIYOWKFSA-N
XLogP0.34
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-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-[(1S,3R)-3-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 10443092
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidine-2,4-dione
CID 139505571
1-[(4R)-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 138975124
1-[(3S,5R)-5-hydroxypiperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 51050699
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione (CID 89476260) is 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione is [2H]CC1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is AJVCGOCXRKHAAI-XQIYOWKFSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-3-4-9(5-10(7)15)14-6-8(2)11(16)13-12(14)17/h3-4,6-7,9-10,15H,5H2,1-2H3,(H,13,16,17)/t7?,9-,10+/m1/s1/i1D.
What are the key properties of 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 237.28 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-4-(deuteriomethyl)-5-hydroxycyclohex-2-en-1-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 89476260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).