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

C22H27N7O — CID 667344

IUPAC6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H27N7O/c1-30-19-10-6-5-9-18(19)24-22-26-20(25-21(23)27-22)16-29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27)
InChIKeyKYWPCPQHYGCBLB-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.52
Rot. Bonds7

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

6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 667344) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID667344
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H27N7O/c1-30-19-10-6-5-9-18(19)24-22-26-20(25-21(23)27-22)16-29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27)
InChIKeyKYWPCPQHYGCBLB-UHFFFAOYSA-N
XLogP2.52
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 667344) is 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KYWPCPQHYGCBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-30-19-10-6-5-9-18(19)24-22-26-20(25-21(23)27-22)16-29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 405.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 667344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).