2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine

C18H27N7 — CID 666822

IUPAC2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(Cc2nc(N)nc(Nc3ccc(C)c(C)c3)n2)CC1
InChIInChI=1S/C18H27N7/c1-4-24-7-9-25(10-8-24)12-16-21-17(19)23-18(22-16)20-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyNXMCBVUXBCIPNV-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.95
Rot. Bonds5

About 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine

2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 666822) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID666822
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(Cc2nc(N)nc(Nc3ccc(C)c(C)c3)n2)CC1
InChIInChI=1S/C18H27N7/c1-4-24-7-9-25(10-8-24)12-16-21-17(19)23-18(22-16)20-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyNXMCBVUXBCIPNV-UHFFFAOYSA-N
XLogP1.95
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-phenyl-1,3,5-triazine-2,4-diamine
CID 939226
2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 666466
4-[(4-benzyl-1-piperazinyl)methyl]-6-(3,4-dihydro-1(2H)-quinolinyl)-1,3,5-triazin-2-amine
CID 1853629
4-(2-Methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131228
4-(Cyclopentylamino)-6-(m-tolylamino)-1,3,5-triazine-2-carbonitrile
CID 44459971
N2-(3,4-Dimethylphenyl)-6-((4-(p-tolyl)piperazin-1-yl)methyl)-1,3,5-triazine-2,4-diamine
CID 122473367
6-(azepan-1-ylmethyl)-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 900591
6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666042
6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666635
4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-phenyl-1-piperazinyl)methyl]-1,3,5-triazin-2-amine
CID 667032
N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
(4,6-Di-piperidin-1-yl-[1,3,5]triazin-2-yl)-m-tolyl-amine
CID 1119752

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 666822) is 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is CCN1CCN(Cc2nc(N)nc(Nc3ccc(C)c(C)c3)n2)CC1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is NXMCBVUXBCIPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-4-24-7-9-25(10-8-24)12-16-21-17(19)23-18(22-16)20-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3,(H3,19,20,21,22,23).
What are the key properties of 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 341.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).