N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine

C31H31N3O — CID 142149001

IUPACN-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine
SMILESCCC1CC(C)=C(Nc2cc(-c3ccccc3C)nc(Oc3ccc4ccccc4c3)n2)C=C1C
InChIInChI=1S/C31H31N3O/c1-5-23-16-22(4)28(17-21(23)3)32-30-19-29(27-13-9-6-10-20(27)2)33-31(34-30)35-26-15-14-24-11-7-8-12-25(24)18-26/h6-15,17-19,23H,5,16H2,1-4H3,(H,32,33,34)
InChIKeyXROGGAVGMQDELO-UHFFFAOYSA-N
MW461.61 g/mol
LogP8.46
Rot. Bonds6

About N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine

N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine (PubChem CID 142149001) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine
PubChem CID142149001
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC NameN-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine
SMILESCCC1CC(C)=C(Nc2cc(-c3ccccc3C)nc(Oc3ccc4ccccc4c3)n2)C=C1C
InChIInChI=1S/C31H31N3O/c1-5-23-16-22(4)28(17-21(23)3)32-30-19-29(27-13-9-6-10-20(27)2)33-31(34-30)35-26-15-14-24-11-7-8-12-25(24)18-26/h6-15,17-19,23H,5,16H2,1-4H3,(H,32,33,34)
InChIKeyXROGGAVGMQDELO-UHFFFAOYSA-N
XLogP8.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine?
The IUPAC name of N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine (CID 142149001) is N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine is CCC1CC(C)=C(Nc2cc(-c3ccccc3C)nc(Oc3ccc4ccccc4c3)n2)C=C1C.
What is the InChIKey of N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine?
The InChIKey is XROGGAVGMQDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O/c1-5-23-16-22(4)28(17-21(23)3)32-30-19-29(27-13-9-6-10-20(27)2)33-31(34-30)35-26-15-14-24-11-7-8-12-25(24)18-26/h6-15,17-19,23H,5,16H2,1-4H3,(H,32,33,34).
What are the key properties of N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine?
N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine has a molecular weight of 461.61 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2,5-dimethylcyclohexa-1,5-dien-1-yl)-6-(2-methylphenyl)-2-naphthalen-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 142149001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).