2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide

C27H26N4O — CID 68915522

IUPAC2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(C)(Cc1ccc(Nc2cc(-c3ccccc3-c3ccccc3)ncn2)cc1)C(N)=O
InChIInChI=1S/C27H26N4O/c1-27(2,26(28)32)17-19-12-14-21(15-13-19)31-25-16-24(29-18-30-25)23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-16,18H,17H2,1-2H3,(H2,28,32)(H,29,30,31)
InChIKeyWMRPPNJFKIBBAI-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.61
Rot. Bonds7

About 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide

2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 68915522) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID68915522
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(C)(Cc1ccc(Nc2cc(-c3ccccc3-c3ccccc3)ncn2)cc1)C(N)=O
InChIInChI=1S/C27H26N4O/c1-27(2,26(28)32)17-19-12-14-21(15-13-19)31-25-16-24(29-18-30-25)23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-16,18H,17H2,1-2H3,(H2,28,32)(H,29,30,31)
InChIKeyWMRPPNJFKIBBAI-UHFFFAOYSA-N
XLogP5.61
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide (CID 68915522) is 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide is CC(C)(Cc1ccc(Nc2cc(-c3ccccc3-c3ccccc3)ncn2)cc1)C(N)=O.
What is the InChIKey of 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is WMRPPNJFKIBBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-27(2,26(28)32)17-19-12-14-21(15-13-19)31-25-16-24(29-18-30-25)23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-16,18H,17H2,1-2H3,(H2,28,32)(H,29,30,31).
What are the key properties of 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 422.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 68915522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).