2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile

C11H12ClN5 — CID 63735069

IUPAC2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESCCCc1c(Cl)ncnc1N(CC#N)CC#N
InChIInChI=1S/C11H12ClN5/c1-2-3-9-10(12)15-8-16-11(9)17(6-4-13)7-5-14/h8H,2-3,6-7H2,1H3
InChIKeyJVCVCRLKDDYCAS-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.94
Rot. Bonds5

About 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile

2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 63735069) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID63735069
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESCCCc1c(Cl)ncnc1N(CC#N)CC#N
InChIInChI=1S/C11H12ClN5/c1-2-3-9-10(12)15-8-16-11(9)17(6-4-13)7-5-14/h8H,2-3,6-7H2,1H3
InChIKeyJVCVCRLKDDYCAS-UHFFFAOYSA-N
XLogP1.94
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (CID 63735069) is 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is CCCc1c(Cl)ncnc1N(CC#N)CC#N.
What is the InChIKey of 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is JVCVCRLKDDYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-2-3-9-10(12)15-8-16-11(9)17(6-4-13)7-5-14/h8H,2-3,6-7H2,1H3.
What are the key properties of 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 249.70 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-propylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 63735069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).