3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline

C24H23N5 — CID 143239907

IUPAC3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline
SMILESCNc1cccc(-c2cc(-c3cccc(NC)c3)nc(-c3cccc(N)c3)n2)c1
InChIInChI=1S/C24H23N5/c1-26-20-10-4-6-16(13-20)22-15-23(17-7-5-11-21(14-17)27-2)29-24(28-22)18-8-3-9-19(25)12-18/h3-15,26-27H,25H2,1-2H3
InChIKeyXHOJRTLEMHJREE-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.14
Rot. Bonds5

About 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline

3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline (PubChem CID 143239907) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline
PubChem CID143239907
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline
SMILESCNc1cccc(-c2cc(-c3cccc(NC)c3)nc(-c3cccc(N)c3)n2)c1
InChIInChI=1S/C24H23N5/c1-26-20-10-4-6-16(13-20)22-15-23(17-7-5-11-21(14-17)27-2)29-24(28-22)18-8-3-9-19(25)12-18/h3-15,26-27H,25H2,1-2H3
InChIKeyXHOJRTLEMHJREE-UHFFFAOYSA-N
XLogP5.14
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline?
The IUPAC name of 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline (CID 143239907) is 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline.
What is the SMILES notation for 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline?
The canonical SMILES for 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline is CNc1cccc(-c2cc(-c3cccc(NC)c3)nc(-c3cccc(N)c3)n2)c1.
What is the InChIKey of 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline?
The InChIKey is XHOJRTLEMHJREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5/c1-26-20-10-4-6-16(13-20)22-15-23(17-7-5-11-21(14-17)27-2)29-24(28-22)18-8-3-9-19(25)12-18/h3-15,26-27H,25H2,1-2H3.
What are the key properties of 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline?
3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline has a molecular weight of 381.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline is sourced from PubChem (CID 143239907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).