2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid

C19H14BrN3O4 — CID 10159611

IUPAC2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2cccc(Br)c2)ncc(NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C19H14BrN3O4/c20-14-8-4-7-13(9-14)17-21-10-15(19(27)23(17)11-16(24)25)22-18(26)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,26)(H,24,25)
InChIKeyCXLMKTOCFHUHBB-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.01
Rot. Bonds5

About 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid

2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 10159611) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid
PubChem CID10159611
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2cccc(Br)c2)ncc(NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C19H14BrN3O4/c20-14-8-4-7-13(9-14)17-21-10-15(19(27)23(17)11-16(24)25)22-18(26)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,26)(H,24,25)
InChIKeyCXLMKTOCFHUHBB-UHFFFAOYSA-N
XLogP3.01
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-benzamido-2-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10199998
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
2-[5-[[3-fluoro-4-(3-methoxyphenyl)benzoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993533
N-[1-ethyl-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]benzamide
CID 142150656
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
3-(2-oxopropyl)-2-phenyl-5-(3-phenylanilino)pyrimidin-4-one
CID 170789543
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide
CID 143367043
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid (CID 10159611) is 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid is O=C(O)Cn1c(-c2cccc(Br)c2)ncc(NC(=O)c2ccccc2)c1=O.
What is the InChIKey of 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is CXLMKTOCFHUHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c20-14-8-4-7-13(9-14)17-21-10-15(19(27)23(17)11-16(24)25)22-18(26)12-5-2-1-3-6-12/h1-10H,11H2,(H,22,26)(H,24,25).
What are the key properties of 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid?
2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 428.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10159611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).