3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile

C14H15ClN6 — CID 110172874

IUPAC3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCNc1nc(Cl)nc(N(CCC#N)Cc2ccccc2)n1
InChIInChI=1S/C14H15ClN6/c1-17-13-18-12(15)19-14(20-13)21(9-5-8-16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,17,18,19,20)
InChIKeyXBXUSRQAWQXTGD-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.49
Rot. Bonds6

About 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile

3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile (PubChem CID 110172874) has the molecular formula C14H15ClN6 and a molecular weight of 302.77 g/mol. Its IUPAC name is 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile
PubChem CID110172874
Molecular FormulaC14H15ClN6
Molecular Weight302.77 g/mol
Exact Mass302.10
IUPAC Name3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCNc1nc(Cl)nc(N(CCC#N)Cc2ccccc2)n1
InChIInChI=1S/C14H15ClN6/c1-17-13-18-12(15)19-14(20-13)21(9-5-8-16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,17,18,19,20)
InChIKeyXBXUSRQAWQXTGD-UHFFFAOYSA-N
XLogP2.49
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
CID 80754360
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-propan-2-ylamino]propanenitrile
CID 80810624
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852558
6-chloro-2-N,2-N-diethyl-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 62870223
6-chloro-2-N,2-N-dihexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 604297
3-[benzyl-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propanenitrile
CID 21080611
6-chloro-4-N-methyl-2-N,2-N-bis(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
CID 169436041
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
6-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80794627
3-[[4-(dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]propanenitrile
CID 80754392
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile (CID 110172874) is 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile is CNc1nc(Cl)nc(N(CCC#N)Cc2ccccc2)n1.
What is the InChIKey of 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile?
The InChIKey is XBXUSRQAWQXTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6/c1-17-13-18-12(15)19-14(20-13)21(9-5-8-16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,17,18,19,20).
What are the key properties of 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile?
3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile has a molecular weight of 302.77 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile is sourced from PubChem (CID 110172874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).