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

C13H14ClN5O — CID 3146887

IUPAC6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C13H14ClN5O/c1-3-8-15-12-17-11(14)18-13(19-12)16-9-4-6-10(20-2)7-5-9/h3-7H,1,8H2,2H3,(H2,15,16,17,18,19)
InChIKeyVOVHQEHSEXIWKN-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.88
Rot. Bonds6

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

6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3146887) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3146887
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C13H14ClN5O/c1-3-8-15-12-17-11(14)18-13(19-12)16-9-4-6-10(20-2)7-5-9/h3-7H,1,8H2,2H3,(H2,15,16,17,18,19)
InChIKeyVOVHQEHSEXIWKN-UHFFFAOYSA-N
XLogP2.88
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3146887) is 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2)n1.
What is the InChIKey of 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VOVHQEHSEXIWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-3-8-15-12-17-11(14)18-13(19-12)16-9-4-6-10(20-2)7-5-9/h3-7H,1,8H2,2H3,(H2,15,16,17,18,19).
What are the key properties of 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 291.74 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(4-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3146887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).