[3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol

C24H22ClN5O2 — CID 71095113

IUPAC[3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol
SMILESCOc1cccc(Cc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(CO)c3)n2)c1
InChIInChI=1S/C24H22ClN5O2/c1-32-21-10-3-5-16(12-21)13-22-28-23(26-19-8-2-6-17(11-19)15-31)30-24(29-22)27-20-9-4-7-18(25)14-20/h2-12,14,31H,13,15H2,1H3,(H2,26,27,28,29,30)
InChIKeyPOBJNBNRAKQBAD-UHFFFAOYSA-N
MW447.93 g/mol
LogP5.10
Rot. Bonds8

About [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol

[3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol (PubChem CID 71095113) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol
PubChem CID71095113
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name[3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol
SMILESCOc1cccc(Cc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(CO)c3)n2)c1
InChIInChI=1S/C24H22ClN5O2/c1-32-21-10-3-5-16(12-21)13-22-28-23(26-19-8-2-6-17(11-19)15-31)30-24(29-22)27-20-9-4-7-18(25)14-20/h2-12,14,31H,13,15H2,1H3,(H2,26,27,28,29,30)
InChIKeyPOBJNBNRAKQBAD-UHFFFAOYSA-N
XLogP5.10
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol (CID 71095113) is [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol is COc1cccc(Cc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(CO)c3)n2)c1.
What is the InChIKey of [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?
The InChIKey is POBJNBNRAKQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-32-21-10-3-5-16(12-21)13-22-28-23(26-19-8-2-6-17(11-19)15-31)30-24(29-22)27-20-9-4-7-18(25)14-20/h2-12,14,31H,13,15H2,1H3,(H2,26,27,28,29,30).
What are the key properties of [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?
[3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol has a molecular weight of 447.93 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 71095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).