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

C21H25N7O — CID 666710

IUPAC6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1
InChIInChI=1S/C21H25N7O/c1-29-18-9-5-8-17(14-18)28-12-10-27(11-13-28)15-19-24-20(22)26-21(25-19)23-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H3,22,23,24,25,26)
InChIKeyFIJDSCCNFLYZSZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.53
Rot. Bonds6

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

6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 666710) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID666710
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1
InChIInChI=1S/C21H25N7O/c1-29-18-9-5-8-17(14-18)28-12-10-27(11-13-28)15-19-24-20(22)26-21(25-19)23-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H3,22,23,24,25,26)
InChIKeyFIJDSCCNFLYZSZ-UHFFFAOYSA-N
XLogP2.53
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 666710) is 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1.
What is the InChIKey of 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FIJDSCCNFLYZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-29-18-9-5-8-17(14-18)28-12-10-27(11-13-28)15-19-24-20(22)26-21(25-19)23-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 391.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).