1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile

C10H13N3O4 — CID 106248127

IUPAC1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOCC(O)CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O4/c1-17-6-8(14)2-3-13-5-7(4-11)9(15)12-10(13)16/h5,8,14H,2-3,6H2,1H3,(H,12,15,16)
InChIKeyGMAHZRXJXZYBFH-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.19
Rot. Bonds5

About 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 106248127) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID106248127
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOCC(O)CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O4/c1-17-6-8(14)2-3-13-5-7(4-11)9(15)12-10(13)16/h5,8,14H,2-3,6H2,1H3,(H,12,15,16)
InChIKeyGMAHZRXJXZYBFH-UHFFFAOYSA-N
XLogP-1.19
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-cyano-2,4-dioxopyrimidin-1-yl)propanamide
CID 79874209
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728
1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114168934
1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 121209798
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875575
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 94171413
5-bromo-1-(2-hydroxy-3-methoxypropyl)pyrimidine-2,4-dione
CID 15539572
1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 106172155
1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione
CID 58979936

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 106248127) is 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile is COCC(O)CCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GMAHZRXJXZYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-17-6-8(14)2-3-13-5-7(4-11)9(15)12-10(13)16/h5,8,14H,2-3,6H2,1H3,(H,12,15,16).
What are the key properties of 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 239.23 g/mol, XLogP of -1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 106248127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).