N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline

C21H23N3O — CID 4138688

IUPACN,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline
SMILESCCN(CC)c1cccc(Oc2ncc(-c3ccc(C)cc3)cn2)c1
InChIInChI=1S/C21H23N3O/c1-4-24(5-2)19-7-6-8-20(13-19)25-21-22-14-18(15-23-21)17-11-9-16(3)10-12-17/h6-15H,4-5H2,1-3H3
InChIKeyFEPXKZXRGMYUCB-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.09
Rot. Bonds6

About N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline

N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline (PubChem CID 4138688) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline.

Molecular Properties

Compound NameN,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline
PubChem CID4138688
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline
SMILESCCN(CC)c1cccc(Oc2ncc(-c3ccc(C)cc3)cn2)c1
InChIInChI=1S/C21H23N3O/c1-4-24(5-2)19-7-6-8-20(13-19)25-21-22-14-18(15-23-21)17-11-9-16(3)10-12-17/h6-15H,4-5H2,1-3H3
InChIKeyFEPXKZXRGMYUCB-UHFFFAOYSA-N
XLogP5.09
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline?
The IUPAC name of N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline (CID 4138688) is N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline.
What is the SMILES notation for N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline?
The canonical SMILES for N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline is CCN(CC)c1cccc(Oc2ncc(-c3ccc(C)cc3)cn2)c1.
What is the InChIKey of N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline?
The InChIKey is FEPXKZXRGMYUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-24(5-2)19-7-6-8-20(13-19)25-21-22-14-18(15-23-21)17-11-9-16(3)10-12-17/h6-15H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline?
N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline has a molecular weight of 333.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxyaniline is sourced from PubChem (CID 4138688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).