2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C13H12ClN5O2 — CID 3514472

IUPAC2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H12ClN5O2/c1-2-5-15-12-17-11(14)18-13(19-12)16-8-3-4-9-10(6-8)21-7-20-9/h2-4,6H,1,5,7H2,(H2,15,16,17,18,19)
InChIKeyIJULCPRSKUPLLV-UHFFFAOYSA-N
MW305.73 g/mol
LogP2.60
Rot. Bonds5

About 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3514472) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3514472
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H12ClN5O2/c1-2-5-15-12-17-11(14)18-13(19-12)16-8-3-4-9-10(6-8)21-7-20-9/h2-4,6H,1,5,7H2,(H2,15,16,17,18,19)
InChIKeyIJULCPRSKUPLLV-UHFFFAOYSA-N
XLogP2.60
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3713136
4-N-(1,3-benzodioxol-5-yl)-2-N,2-N,6-N-triethyl-1,3,5-triazine-2,4,6-triamine
CID 117093416
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110351
6-chloro-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 54353580
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
6-chloro-2-N-(5-chloro-2-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3152649
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320388
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56691085
6-chloro-2-N,2-N-dimethyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3132066

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3514472) is 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Cl)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is IJULCPRSKUPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-2-5-15-12-17-11(14)18-13(19-12)16-8-3-4-9-10(6-8)21-7-20-9/h2-4,6H,1,5,7H2,(H2,15,16,17,18,19).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 305.73 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3514472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).