6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C15H18IN5O — CID 5044159

IUPAC6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(I)cc2C)nc(OCC)n1
InChIInChI=1S/C15H18IN5O/c1-4-8-17-13-19-14(21-15(20-13)22-5-2)18-12-7-6-11(16)9-10(12)3/h4,6-7,9H,1,5,8H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyITFMSIPEGKQEOQ-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.52
Rot. Bonds7

About 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 5044159) has the molecular formula C15H18IN5O and a molecular weight of 411.25 g/mol. Its IUPAC name is 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID5044159
Molecular FormulaC15H18IN5O
Molecular Weight411.25 g/mol
Exact Mass411.06
IUPAC Name6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(I)cc2C)nc(OCC)n1
InChIInChI=1S/C15H18IN5O/c1-4-8-17-13-19-14(21-15(20-13)22-5-2)18-12-7-6-11(16)9-10(12)3/h4,6-7,9H,1,5,8H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyITFMSIPEGKQEOQ-UHFFFAOYSA-N
XLogP3.52
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 2266465
2-[[4-(3-Methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 3146158
2-[[4-(4-Methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 23648018
N2,N2-dimethyl-N4-(2-propylphenyl)-1,3,5-triazine-2,4,6-triamine hydrochloride
CID 71584599
2-[4-Chloro-6-(4-isopropyl-phenylamino)-[1,3,5]triazin-2-ylamino]-ethanol
CID 3129759
6-Ethoxy-N-(2-morpholin-4-yl-ethyl)-N'-p-tolyl-[1,3,5]triazine-2,4-diamine
CID 1109291
N-Methyl-N'-phenyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129285899
4,6-diethoxy-N-phenyl-1,3,5-triazin-2-amine
CID 35025
N-o-Tolyl-[1,3,5]triazine-2,4-diamine
CID 704942
2-({4-[(2-Methylphenyl)amino]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
CID 23648017
(4,6-Dimethoxy-[1,3,5]triazin-2-yl)-(4-isopropyl-phenyl)-amine
CID 692799
Benzonitrile, 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-
CID 744712

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 5044159) is 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccc(I)cc2C)nc(OCC)n1.
What is the InChIKey of 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ITFMSIPEGKQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN5O/c1-4-8-17-13-19-14(21-15(20-13)22-5-2)18-12-7-6-11(16)9-10(12)3/h4,6-7,9H,1,5,8H2,2-3H3,(H2,17,18,19,20,21).
What are the key properties of 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 411.25 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-N-(4-iodo-2-methylphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5044159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).