N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine

C22H19N3O — CID 173179855

IUPACN-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESC1=CC(Nc2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)=CCC1
InChIInChI=1S/C22H19N3O/c1-3-7-18(8-4-1)25-22-15-21(23-16-24-22)17-11-13-20(14-12-17)26-19-9-5-2-6-10-19/h2-3,5-16H,1,4H2,(H,23,24,25)
InChIKeySVMCMTXKTBJPHJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.58
Rot. Bonds5

About N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine

N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 173179855) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID173179855
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC NameN-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESC1=CC(Nc2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)=CCC1
InChIInChI=1S/C22H19N3O/c1-3-7-18(8-4-1)25-22-15-21(23-16-24-22)17-11-13-20(14-12-17)26-19-9-5-2-6-10-19/h2-3,5-16H,1,4H2,(H,23,24,25)
InChIKeySVMCMTXKTBJPHJ-UHFFFAOYSA-N
XLogP5.58
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine (CID 173179855) is N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine is C1=CC(Nc2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is SVMCMTXKTBJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-3-7-18(8-4-1)25-22-15-21(23-16-24-22)17-11-13-20(14-12-17)26-19-9-5-2-6-10-19/h2-3,5-16H,1,4H2,(H,23,24,25).
What are the key properties of N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine?
N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 341.41 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-6-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 173179855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).