[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine

C21H25ClN4O — CID 135158700

IUPAC[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine
SMILESCOc1nc(C2=CC(C(C)(C)C)=CCC2)nc(-c2cc(CN)ccc2Cl)n1
InChIInChI=1S/C21H25ClN4O/c1-21(2,3)15-7-5-6-14(11-15)18-24-19(26-20(25-18)27-4)16-10-13(12-23)8-9-17(16)22/h7-11H,5-6,12,23H2,1-4H3
InChIKeyAVKJPWLSGGGXIW-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.81
Rot. Bonds4

About [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine

[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine (PubChem CID 135158700) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine.

Molecular Properties

Compound Name[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine
PubChem CID135158700
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine
SMILESCOc1nc(C2=CC(C(C)(C)C)=CCC2)nc(-c2cc(CN)ccc2Cl)n1
InChIInChI=1S/C21H25ClN4O/c1-21(2,3)15-7-5-6-14(11-15)18-24-19(26-20(25-18)27-4)16-10-13(12-23)8-9-17(16)22/h7-11H,5-6,12,23H2,1-4H3
InChIKeyAVKJPWLSGGGXIW-UHFFFAOYSA-N
XLogP4.81
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.81
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-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine?
The IUPAC name of [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine (CID 135158700) is [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine.
What is the SMILES notation for [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine?
The canonical SMILES for [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine is COc1nc(C2=CC(C(C)(C)C)=CCC2)nc(-c2cc(CN)ccc2Cl)n1.
What is the InChIKey of [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine?
The InChIKey is AVKJPWLSGGGXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-21(2,3)15-7-5-6-14(11-15)18-24-19(26-20(25-18)27-4)16-10-13(12-23)8-9-17(16)22/h7-11H,5-6,12,23H2,1-4H3.
What are the key properties of [3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine?
[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine has a molecular weight of 384.91 g/mol, XLogP of 4.81, 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-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine is sourced from PubChem (CID 135158700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).