4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C22H21ClN8O — CID 153389188

IUPAC4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESClc1ccccc1Nc1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1
InChIInChI=1S/C22H21ClN8O/c23-17-6-2-4-8-19(17)26-20-27-21(29-22(28-20)31-9-11-32-12-10-31)30-25-14-15-13-24-18-7-3-1-5-16(15)18/h1-8,13-14,24H,9-12H2,(H2,26,27,28,29,30)/b25-14+
InChIKeyRPXUBXBEMXPVMU-AFUMVMLFSA-N
MW448.92 g/mol
LogP4.03
Rot. Bonds6

About 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 153389188) has the molecular formula C22H21ClN8O and a molecular weight of 448.92 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID153389188
Molecular FormulaC22H21ClN8O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC Name4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESClc1ccccc1Nc1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1
InChIInChI=1S/C22H21ClN8O/c23-17-6-2-4-8-19(17)26-20-27-21(29-22(28-20)31-9-11-32-12-10-31)30-25-14-15-13-24-18-7-3-1-5-16(15)18/h1-8,13-14,24H,9-12H2,(H2,26,27,28,29,30)/b25-14+
InChIKeyRPXUBXBEMXPVMU-AFUMVMLFSA-N
XLogP4.03
TPSA103.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1H-indol-3-ylmethylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 136690255
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 136843437
2-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(5-methyl-2-pyridinyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 153389200
2-N,4-N-bis(2-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 16955710
N-(2-chlorophenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7589315
N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride
CID 135505691
2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 136832231
4-chloro-N-(2-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 62869174
2-N-[(2,6-dichlorophenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3592088
2-N-(1H-indol-3-ylmethylideneamino)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092789
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 136717071
6-morpholin-4-yl-4-N-naphthalen-1-yl-2-N-[(E)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4-diamine
CID 11835920

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 153389188) is 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Clc1ccccc1Nc1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1.
What is the InChIKey of 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is RPXUBXBEMXPVMU-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H21ClN8O/c23-17-6-2-4-8-19(17)26-20-27-21(29-22(28-20)31-9-11-32-12-10-31)30-25-14-15-13-24-18-7-3-1-5-16(15)18/h1-8,13-14,24H,9-12H2,(H2,26,27,28,29,30)/b25-14+.
What are the key properties of 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 448.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 153389188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).