4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile

C14H13ClN4 — CID 80935909

IUPAC4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCc1nc(Cl)cc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13ClN4/c1-2-13-18-12(15)7-14(19-13)17-9-11-5-3-10(8-16)4-6-11/h3-7H,2,9H2,1H3,(H,17,18,19)
InChIKeyPQLYPGDLRRUSMN-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.18
Rot. Bonds4

About 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile

4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 80935909) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID80935909
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCc1nc(Cl)cc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13ClN4/c1-2-13-18-12(15)7-14(19-13)17-9-11-5-3-10(8-16)4-6-11/h3-7H,2,9H2,1H3,(H,17,18,19)
InChIKeyPQLYPGDLRRUSMN-UHFFFAOYSA-N
XLogP3.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 80935909) is 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile is CCc1nc(Cl)cc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is PQLYPGDLRRUSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-2-13-18-12(15)7-14(19-13)17-9-11-5-3-10(8-16)4-6-11/h3-7H,2,9H2,1H3,(H,17,18,19).
What are the key properties of 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 80935909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).