1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

C13H22N2O5 — CID 70899020

IUPAC1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(C)O[C@H](CO)C(C)(C)CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N2O5/c1-8-5-15(12(19)14-11(8)18)9(2)20-10(6-16)13(3,4)7-17/h5,9-10,16-17H,6-7H2,1-4H3,(H,14,18,19)/t9?,10-/m1/s1
InChIKeySHXCBRNPFQLVMK-QVDQXJPCSA-N
MW286.33 g/mol
LogP-0.24
Rot. Bonds6

About 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 70899020) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
PubChem CID70899020
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(C)O[C@H](CO)C(C)(C)CO)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N2O5/c1-8-5-15(12(19)14-11(8)18)9(2)20-10(6-16)13(3,4)7-17/h5,9-10,16-17H,6-7H2,1-4H3,(H,14,18,19)/t9?,10-/m1/s1
InChIKeySHXCBRNPFQLVMK-QVDQXJPCSA-N
XLogP-0.24
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
[3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 143864888
[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid
CID 153405660
CID 6331237
CID 6331237
1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
CID 88616565
1-[(1R)-2-hydroxy-1-(1-hydroxypropan-2-yloxy)-3-(oxan-2-yloxy)propyl]-5-methylpyrimidine-2,4-dione
CID 71038944
1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione
CID 142099538
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
CID 3093675

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (CID 70899020) is 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(C(C)O[C@H](CO)C(C)(C)CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SHXCBRNPFQLVMK-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-8-5-15(12(19)14-11(8)18)9(2)20-10(6-16)13(3,4)7-17/h5,9-10,16-17H,6-7H2,1-4H3,(H,14,18,19)/t9?,10-/m1/s1.
What are the key properties of 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 286.33 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70899020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).