1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione

C9H12N2O4 — CID 101467413

IUPAC1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1/C=C/[C@H](O)CO
InChIInChI=1S/C9H12N2O4/c1-6-4-8(14)10-9(15)11(6)3-2-7(13)5-12/h2-4,7,12-13H,5H2,1H3,(H,10,14,15)/b3-2+/t7-/m0/s1
InChIKeyNOJOJHMTSLJSQD-AIYRYJHASA-N
MW212.20 g/mol
LogP-1.33
Rot. Bonds3

About 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione

1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione (PubChem CID 101467413) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione
PubChem CID101467413
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1/C=C/[C@H](O)CO
InChIInChI=1S/C9H12N2O4/c1-6-4-8(14)10-9(15)11(6)3-2-7(13)5-12/h2-4,7,12-13H,5H2,1H3,(H,10,14,15)/b3-2+/t7-/m0/s1
InChIKeyNOJOJHMTSLJSQD-AIYRYJHASA-N
XLogP-1.33
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-butan-2-yl-6-methylpyrimidine-2,4-dione
CID 67797198
1-(1-hydroxy-3-methoxy-4-nitrosobutyl)-6-methylpyrimidine-2,4-dione
CID 143719515
5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135471380
1-(1-hydroxybut-2-enyl)pyrimidine-2,4-dione
CID 66841272
1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
CID 155729290
1-(2-hydroxyethyl)-6-(5-methylfuran-2-yl)pyrimidine-2,4-dione
CID 121206670
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
6-iodo-1-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 89260428
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
1-(benzylideneamino)-6-methylpyrimidine-2,4-dione
CID 131877466
1-[1-[(2R)-1,3-dihydroxybutan-2-yl]sulfanylethenyl]pyrimidine-2,4-dione
CID 163836372

Frequently Asked Questions

What is the IUPAC name of 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione (CID 101467413) is 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione is Cc1cc(=O)[nH]c(=O)n1/C=C/[C@H](O)CO.
What is the InChIKey of 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is NOJOJHMTSLJSQD-AIYRYJHASA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-4-8(14)10-9(15)11(6)3-2-7(13)5-12/h2-4,7,12-13H,5H2,1H3,(H,10,14,15)/b3-2+/t7-/m0/s1.
What are the key properties of 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione?
1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 212.20 g/mol, XLogP of -1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).