2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid

C23H21BrN4O3 — CID 67679595

IUPAC2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid
SMILESC=CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C23H21BrN4O3/c1-3-28(2)22-17(13-21(29)30)14-25-20(27-22)12-15-4-10-19(11-5-15)26-23(31)16-6-8-18(24)9-7-16/h3-11,14H,1,12-13H2,2H3,(H,26,31)(H,29,30)
InChIKeyDFPJSZQZWKDZKR-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.29
Rot. Bonds8

About 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid

2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid (PubChem CID 67679595) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid
PubChem CID67679595
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid
SMILESC=CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C23H21BrN4O3/c1-3-28(2)22-17(13-21(29)30)14-25-20(27-22)12-15-4-10-19(11-5-15)26-23(31)16-6-8-18(24)9-7-16/h3-11,14H,1,12-13H2,2H3,(H,26,31)(H,29,30)
InChIKeyDFPJSZQZWKDZKR-UHFFFAOYSA-N
XLogP4.29
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid (CID 67679595) is 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid is C=CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid?
The InChIKey is DFPJSZQZWKDZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-3-28(2)22-17(13-21(29)30)14-25-20(27-22)12-15-4-10-19(11-5-15)26-23(31)16-6-8-18(24)9-7-16/h3-11,14H,1,12-13H2,2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid has a molecular weight of 481.35 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 67679595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).