3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

C10H14ClN5O — CID 63285179

IUPAC3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1ncnc(Cl)c1N
InChIInChI=1S/C10H14ClN5O/c1-17-6-5-16(4-2-3-12)10-8(13)9(11)14-7-15-10/h7H,2,4-6,13H2,1H3
InChIKeyLWFZJXHOMGNJRM-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.08
Rot. Bonds6

About 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285179) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285179
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC Name3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1ncnc(Cl)c1N
InChIInChI=1S/C10H14ClN5O/c1-17-6-5-16(4-2-3-12)10-8(13)9(11)14-7-15-10/h7H,2,4-6,13H2,1H3
InChIKeyLWFZJXHOMGNJRM-UHFFFAOYSA-N
XLogP1.08
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 63285179) is 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1ncnc(Cl)c1N.
What is the InChIKey of 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is LWFZJXHOMGNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-17-6-5-16(4-2-3-12)10-8(13)9(11)14-7-15-10/h7H,2,4-6,13H2,1H3.
What are the key properties of 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 255.71 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).