2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol

C21H22Cl2N8O3 — CID 4065015

IUPAC2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)Nc1nc(NN=Cc2ccc(Cl)cc2)nc(NN=Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22Cl2N8O3/c22-16-5-1-14(2-6-16)9-24-30-19-26-18(29-21(11-32,12-33)13-34)27-20(28-19)31-25-10-15-3-7-17(23)8-4-15/h1-10,32-34H,11-13H2,(H3,26,27,28,29,30,31)
InChIKeyWPLAIQKPIPEMEL-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.20
Rot. Bonds11

About 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol

2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 4065015) has the molecular formula C21H22Cl2N8O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID4065015
Molecular FormulaC21H22Cl2N8O3
Molecular Weight505.37 g/mol
Exact Mass504.12
IUPAC Name2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)Nc1nc(NN=Cc2ccc(Cl)cc2)nc(NN=Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22Cl2N8O3/c22-16-5-1-14(2-6-16)9-24-30-19-26-18(29-21(11-32,12-33)13-34)27-20(28-19)31-25-10-15-3-7-17(23)8-4-15/h1-10,32-34H,11-13H2,(H3,26,27,28,29,30,31)
InChIKeyWPLAIQKPIPEMEL-UHFFFAOYSA-N
XLogP2.20
TPSA160.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
N-[(Z)-(4-chlorophenyl)methylideneamino]-2H-tetrazol-5-amine
CID 7188525
4-chloro-N-[(Z)-(4-chlorophenyl)methylideneamino]aniline
CID 5463108
4-N-(4-chlorophenyl)-6-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065296
N-[(4-chlorophenyl)methylideneamino]-4-(trifluoromethyl)pyrimidin-2-amine
CID 74397084
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
4-[[(4-chlorophenyl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666048
2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 91962055
4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065235
4-N,6-N-bis[(E)-(4-chlorophenyl)methylideneamino]pyrimidine-4,6-diamine
CID 86279724
N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6790294
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 114009564

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol (CID 4065015) is 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)Nc1nc(NN=Cc2ccc(Cl)cc2)nc(NN=Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is WPLAIQKPIPEMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N8O3/c22-16-5-1-14(2-6-16)9-24-30-19-26-18(29-21(11-32,12-33)13-34)27-20(28-19)31-25-10-15-3-7-17(23)8-4-15/h1-10,32-34H,11-13H2,(H3,26,27,28,29,30,31).
What are the key properties of 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 505.37 g/mol, XLogP of 2.20, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 4065015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).