4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile

C10H13N3O4 — CID 171901346

IUPAC4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile
SMILESCOc1ncc(C(O)C(O)CC#N)c(OC)n1
InChIInChI=1S/C10H13N3O4/c1-16-9-6(5-12-10(13-9)17-2)8(15)7(14)3-4-11/h5,7-8,14-15H,3H2,1-2H3
InChIKeyAZJHYRQHJIIFER-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.20
Rot. Bonds5

About 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile

4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile (PubChem CID 171901346) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile
PubChem CID171901346
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile
SMILESCOc1ncc(C(O)C(O)CC#N)c(OC)n1
InChIInChI=1S/C10H13N3O4/c1-16-9-6(5-12-10(13-9)17-2)8(15)7(14)3-4-11/h5,7-8,14-15H,3H2,1-2H3
InChIKeyAZJHYRQHJIIFER-UHFFFAOYSA-N
XLogP-0.20
TPSA108.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068
tert-butyl N-[3-(2,4-dimethoxypyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832495
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
CID 170800036
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
CID 171900762
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
3,4-dihydroxy-4-(5-methyl-2-pyridinyl)butanenitrile
CID 171900457
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 171900355
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile (CID 171901346) is 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile is COc1ncc(C(O)C(O)CC#N)c(OC)n1.
What is the InChIKey of 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile?
The InChIKey is AZJHYRQHJIIFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-16-9-6(5-12-10(13-9)17-2)8(15)7(14)3-4-11/h5,7-8,14-15H,3H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile?
4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile has a molecular weight of 239.23 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).