3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile

C14H13ClN4 — CID 63728710

IUPAC3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCc1c(Cl)ncnc1N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H13ClN4/c1-10-13(15)17-9-18-14(10)19(2)8-12-5-3-4-11(6-12)7-16/h3-6,9H,8H2,1-2H3
InChIKeyPHANWMKDPLCLBQ-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.95
Rot. Bonds3

About 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile

3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile (PubChem CID 63728710) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
PubChem CID63728710
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCc1c(Cl)ncnc1N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H13ClN4/c1-10-13(15)17-9-18-14(10)19(2)8-12-5-3-4-11(6-12)7-16/h3-6,9H,8H2,1-2H3
InChIKeyPHANWMKDPLCLBQ-UHFFFAOYSA-N
XLogP2.95
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 55141171
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
CID 64983150
3-[[methyl-(4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 62968974
4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80794023
3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 80823780
6-chloro-N-(furan-3-ylmethyl)-N,5-dimethylpyrimidin-4-amine
CID 63729632
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
6-[benzyl(methyl)amino]-5-methylpyridine-3-carbonitrile
CID 102544753
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile (CID 63728710) is 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile is Cc1c(Cl)ncnc1N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The InChIKey is PHANWMKDPLCLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-10-13(15)17-9-18-14(10)19(2)8-12-5-3-4-11(6-12)7-16/h3-6,9H,8H2,1-2H3.
What are the key properties of 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 63728710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).