3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide

C21H21ClN4O2 — CID 174227598

IUPAC3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1
InChIInChI=1S/C21H21ClN4O2/c1-21(2,3)14-7-5-6-13(10-14)18-24-19(26-20(25-18)28-4)15-11-12(17(23)27)8-9-16(15)22/h5-11H,1-4H3,(H2,23,27)
InChIKeyPPADNGQUGMEQAT-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.26
Rot. Bonds4

About 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide

3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide (PubChem CID 174227598) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide
PubChem CID174227598
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1
InChIInChI=1S/C21H21ClN4O2/c1-21(2,3)14-7-5-6-13(10-14)18-24-19(26-20(25-18)28-4)15-11-12(17(23)27)8-9-16(15)22/h5-11H,1-4H3,(H2,23,27)
InChIKeyPPADNGQUGMEQAT-UHFFFAOYSA-N
XLogP4.26
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide?
The IUPAC name of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide (CID 174227598) is 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide.
What is the SMILES notation for 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide?
The canonical SMILES for 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide is COc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.
What is the InChIKey of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide?
The InChIKey is PPADNGQUGMEQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-21(2,3)14-7-5-6-13(10-14)18-24-19(26-20(25-18)28-4)15-11-12(17(23)27)8-9-16(15)22/h5-11H,1-4H3,(H2,23,27).
What are the key properties of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide?
3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide has a molecular weight of 396.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 174227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).