2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid

C23H25N3O2 — CID 22965829

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid
SMILESCc1cc(C)nc(NC(C(=O)O)C(C)(C)c2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C23H25N3O2/c1-15-13-16(2)25-22(24-15)26-20(21(27)28)23(3,4)19-12-8-11-18(14-19)17-9-6-5-7-10-17/h5-14,20H,1-4H3,(H,27,28)(H,24,25,26)
InChIKeySCZQRLNVNMARHX-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.60
Rot. Bonds6

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid

2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid (PubChem CID 22965829) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid
PubChem CID22965829
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid
SMILESCc1cc(C)nc(NC(C(=O)O)C(C)(C)c2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C23H25N3O2/c1-15-13-16(2)25-22(24-15)26-20(21(27)28)23(3,4)19-12-8-11-18(14-19)17-9-6-5-7-10-17/h5-14,20H,1-4H3,(H,27,28)(H,24,25,26)
InChIKeySCZQRLNVNMARHX-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid (CID 22965829) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid is Cc1cc(C)nc(NC(C(=O)O)C(C)(C)c2cccc(-c3ccccc3)c2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid?
The InChIKey is SCZQRLNVNMARHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-13-16(2)25-22(24-15)26-20(21(27)28)23(3,4)19-12-8-11-18(14-19)17-9-6-5-7-10-17/h5-14,20H,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid has a molecular weight of 375.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid is sourced from PubChem (CID 22965829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).