3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

C11H15ClN4O — CID 63286901

IUPAC3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(C)nc(Cl)n1
InChIInChI=1S/C11H15ClN4O/c1-9-8-10(15-11(12)14-9)16(5-3-4-13)6-7-17-2/h8H,3,5-7H2,1-2H3
InChIKeySUBOIMILFHQTLO-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.80
Rot. Bonds6

About 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63286901) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID63286901
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(C)nc(Cl)n1
InChIInChI=1S/C11H15ClN4O/c1-9-8-10(15-11(12)14-9)16(5-3-4-13)6-7-17-2/h8H,3,5-7H2,1-2H3
InChIKeySUBOIMILFHQTLO-UHFFFAOYSA-N
XLogP1.80
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 63286901) is 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1cc(C)nc(Cl)n1.
What is the InChIKey of 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is SUBOIMILFHQTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-9-8-10(15-11(12)14-9)16(5-3-4-13)6-7-17-2/h8H,3,5-7H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 254.72 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63286901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).