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

C22H26ClN7O — CID 1214348

IUPAC2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)c1
InChIInChI=1S/C22H26ClN7O/c1-15-6-7-16(12-19(15)23)25-22-27-20(26-21(24)28-22)14-29-8-10-30(11-9-29)17-4-3-5-18(13-17)31-2/h3-7,12-13H,8-11,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyMLLJHBXGHWWNFS-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.49
Rot. Bonds6

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

2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1214348) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID1214348
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)c1
InChIInChI=1S/C22H26ClN7O/c1-15-6-7-16(12-19(15)23)25-22-27-20(26-21(24)28-22)14-29-8-10-30(11-9-29)17-4-3-5-18(13-17)31-2/h3-7,12-13H,8-11,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyMLLJHBXGHWWNFS-UHFFFAOYSA-N
XLogP3.49
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 1214348) is 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)c1.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MLLJHBXGHWWNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-15-6-7-16(12-19(15)23)25-22-27-20(26-21(24)28-22)14-29-8-10-30(11-9-29)17-4-3-5-18(13-17)31-2/h3-7,12-13H,8-11,14H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 439.95 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1214348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).