4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile

C18H22N6 — CID 134139713

IUPAC4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile
SMILESCc1cccc(CNc2nc(C#N)nc(NC3CCCCC3)n2)c1
InChIInChI=1S/C18H22N6/c1-13-6-5-7-14(10-13)12-20-17-22-16(11-19)23-18(24-17)21-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,12H2,1H3,(H2,20,21,22,23,24)
InChIKeyROYHQNKYCLIWRK-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.41
Rot. Bonds5

About 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile

4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile (PubChem CID 134139713) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile
PubChem CID134139713
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile
SMILESCc1cccc(CNc2nc(C#N)nc(NC3CCCCC3)n2)c1
InChIInChI=1S/C18H22N6/c1-13-6-5-7-14(10-13)12-20-17-22-16(11-19)23-18(24-17)21-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,12H2,1H3,(H2,20,21,22,23,24)
InChIKeyROYHQNKYCLIWRK-UHFFFAOYSA-N
XLogP3.41
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile (CID 134139713) is 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile is Cc1cccc(CNc2nc(C#N)nc(NC3CCCCC3)n2)c1.
What is the InChIKey of 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile?
The InChIKey is ROYHQNKYCLIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-13-6-5-7-14(10-13)12-20-17-22-16(11-19)23-18(24-17)21-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,12H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile?
4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-6-[(3-methylphenyl)methylamino]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 134139713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).