4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile

C10H11N3O2 — CID 170800036

IUPAC4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
SMILESCOc1ncc(C=CCC#N)c(OC)n1
InChIInChI=1S/C10H11N3O2/c1-14-9-8(5-3-4-6-11)7-12-10(13-9)15-2/h3,5,7H,4H2,1-2H3
InChIKeyCRXYUUGOQLZGIF-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.42
Rot. Bonds4

About 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile

4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile (PubChem CID 170800036) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
PubChem CID170800036
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
SMILESCOc1ncc(C=CCC#N)c(OC)n1
InChIInChI=1S/C10H11N3O2/c1-14-9-8(5-3-4-6-11)7-12-10(13-9)15-2/h3,5,7H,4H2,1-2H3
InChIKeyCRXYUUGOQLZGIF-UHFFFAOYSA-N
XLogP1.42
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile?
The IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile (CID 170800036) is 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile.
What is the SMILES notation for 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile?
The canonical SMILES for 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile is COc1ncc(C=CCC#N)c(OC)n1.
What is the InChIKey of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile?
The InChIKey is CRXYUUGOQLZGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-14-9-8(5-3-4-6-11)7-12-10(13-9)15-2/h3,5,7H,4H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile?
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile has a molecular weight of 205.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile is sourced from PubChem (CID 170800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).