3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide

C14H13Cl2N5O — CID 87502334

IUPAC3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(C)c(Nc2nc(Cl)nc(Cl)n2)c1
InChIInChI=1S/C14H13Cl2N5O/c1-3-6-17-11(22)9-5-4-8(2)10(7-9)18-14-20-12(15)19-13(16)21-14/h3-5,7H,1,6H2,2H3,(H,17,22)(H,18,19,20,21)
InChIKeyIUWYMKNKUVYCBO-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.15
Rot. Bonds5

About 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide

3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide (PubChem CID 87502334) has the molecular formula C14H13Cl2N5O and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide
PubChem CID87502334
Molecular FormulaC14H13Cl2N5O
Molecular Weight338.20 g/mol
Exact Mass337.05
IUPAC Name3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(C)c(Nc2nc(Cl)nc(Cl)n2)c1
InChIInChI=1S/C14H13Cl2N5O/c1-3-6-17-11(22)9-5-4-8(2)10(7-9)18-14-20-12(15)19-13(16)21-14/h3-5,7H,1,6H2,2H3,(H,17,22)(H,18,19,20,21)
InChIKeyIUWYMKNKUVYCBO-UHFFFAOYSA-N
XLogP3.15
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide (CID 87502334) is 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(C)c(Nc2nc(Cl)nc(Cl)n2)c1.
What is the InChIKey of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide?
The InChIKey is IUWYMKNKUVYCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O/c1-3-6-17-11(22)9-5-4-8(2)10(7-9)18-14-20-12(15)19-13(16)21-14/h3-5,7H,1,6H2,2H3,(H,17,22)(H,18,19,20,21).
What are the key properties of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide?
3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide has a molecular weight of 338.20 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 87502334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).