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

C23H29N7O — CID 1214345

IUPAC2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1
InChIInChI=1S/C23H29N7O/c1-16-7-8-18(13-17(16)2)25-23-27-21(26-22(24)28-23)15-29-9-11-30(12-10-29)19-5-4-6-20(14-19)31-3/h4-8,13-14H,9-12,15H2,1-3H3,(H3,24,25,26,27,28)
InChIKeySTKSULQULJWEMU-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.15
Rot. Bonds6

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

2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1214345) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID1214345
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1
InChIInChI=1S/C23H29N7O/c1-16-7-8-18(13-17(16)2)25-23-27-21(26-22(24)28-23)15-29-9-11-30(12-10-29)19-5-4-6-20(14-19)31-3/h4-8,13-14H,9-12,15H2,1-3H3,(H3,24,25,26,27,28)
InChIKeySTKSULQULJWEMU-UHFFFAOYSA-N
XLogP3.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 1214345) is 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is STKSULQULJWEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-16-7-8-18(13-17(16)2)25-23-27-21(26-22(24)28-23)15-29-9-11-30(12-10-29)19-5-4-6-20(14-19)31-3/h4-8,13-14H,9-12,15H2,1-3H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 419.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1214345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).