1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

C12H21N3O4 — CID 174006559

IUPAC1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCN[C@H](C)C(CO)O[C@H](C)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H21N3O4/c1-7-5-15(12(18)14-11(7)17)9(3)19-10(6-16)8(2)13-4/h5,8-10,13,16H,6H2,1-4H3,(H,14,17,18)/t8-,9-,10?/m1/s1
InChIKeyWCEMJAVFMAYGAC-MGRQHWMJSA-N
MW271.32 g/mol
LogP-0.65
Rot. Bonds6

About 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 174006559) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
PubChem CID174006559
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESCN[C@H](C)C(CO)O[C@H](C)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H21N3O4/c1-7-5-15(12(18)14-11(7)17)9(3)19-10(6-16)8(2)13-4/h5,8-10,13,16H,6H2,1-4H3,(H,14,17,18)/t8-,9-,10?/m1/s1
InChIKeyWCEMJAVFMAYGAC-MGRQHWMJSA-N
XLogP-0.65
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
[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
[3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 143864888
1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione
CID 142099538
1-[(1R)-2-hydroxy-1-(1-hydroxypropan-2-yloxy)-3-(oxan-2-yloxy)propyl]-5-methylpyrimidine-2,4-dione
CID 71038944
(E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 89467799
2-[(2-amino-4-methylpentanoyl)amino]-5-[3-azido-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-5-oxopentanoic acid
CID 70963227
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401
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-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (CID 174006559) is 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is CN[C@H](C)C(CO)O[C@H](C)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is WCEMJAVFMAYGAC-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7-5-15(12(18)14-11(7)17)9(3)19-10(6-16)8(2)13-4/h5,8-10,13,16H,6H2,1-4H3,(H,14,17,18)/t8-,9-,10?/m1/s1.
What are the key properties of 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 271.32 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174006559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).