4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile

C16H17ClN4 — CID 133384001

IUPAC4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)c1cc(Cl)nc(C)n1
InChIInChI=1S/C16H17ClN4/c1-3-8-21(16-9-15(17)19-12(2)20-16)11-14-6-4-13(10-18)5-7-14/h4-7,9H,3,8,11H2,1-2H3
InChIKeyNOINHVGSRREMKP-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.73
Rot. Bonds5

About 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile

4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile (PubChem CID 133384001) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile
PubChem CID133384001
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)c1cc(Cl)nc(C)n1
InChIInChI=1S/C16H17ClN4/c1-3-8-21(16-9-15(17)19-12(2)20-16)11-14-6-4-13(10-18)5-7-14/h4-7,9H,3,8,11H2,1-2H3
InChIKeyNOINHVGSRREMKP-UHFFFAOYSA-N
XLogP3.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
CID 133384023
4-[[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-propylamino]methyl]benzonitrile
CID 133384013
4-[[(6-chloro-2-methylpyrimidin-4-yl)-ethylamino]methyl]-N,N-dimethylbenzamide
CID 133384313
4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112873203
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
4-[[4-(dipropylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112926360
N-butyl-6-chloro-N,2-dimethylpyrimidin-4-amine
CID 62483143
4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133384040
4-[[(5-chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
CID 47039000
4-methylbenzonitrile;N-methyl-N-propylpropan-1-amine
CID 142886824

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile (CID 133384001) is 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1)c1cc(Cl)nc(C)n1.
What is the InChIKey of 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile?
The InChIKey is NOINHVGSRREMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-3-8-21(16-9-15(17)19-12(2)20-16)11-14-6-4-13(10-18)5-7-14/h4-7,9H,3,8,11H2,1-2H3.
What are the key properties of 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile?
4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-2-methylpyrimidin-4-yl)-propylamino]methyl]benzonitrile is sourced from PubChem (CID 133384001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).