2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide

C21H20BrN3O5 — CID 2236870

IUPAC2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
SMILESCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O
InChIInChI=1S/C21H20BrN3O5/c1-11(26)18-19(12-6-4-3-5-7-12)24-21(28)25-20(18)13-8-15(29-2)16(9-14(13)22)30-10-17(23)27/h3-9,20H,10H2,1-2H3,(H2,23,27)(H2,24,25,28)/t20-/m1/s1
InChIKeyGIQVQGIQHSKSKR-HXUWFJFHSA-N
MW474.31 g/mol
LogP2.68
Rot. Bonds7

About 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide

2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide (PubChem CID 2236870) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
PubChem CID2236870
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Name2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
SMILESCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O
InChIInChI=1S/C21H20BrN3O5/c1-11(26)18-19(12-6-4-3-5-7-12)24-21(28)25-20(18)13-8-15(29-2)16(9-14(13)22)30-10-17(23)27/h3-9,20H,10H2,1-2H3,(H2,23,27)(H2,24,25,28)/t20-/m1/s1
InChIKeyGIQVQGIQHSKSKR-HXUWFJFHSA-N
XLogP2.68
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 7126646
2-phenoxyethyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40597802
2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 2958371
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2237226
(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1309860
2-[2-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
CID 2943548
(4S)-5-acetyl-4-(2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 787064
(4R)-5-acetyl-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7379197
2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27137116
2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
CID 2234218

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide (CID 2236870) is 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide is COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O.
What is the InChIKey of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide?
The InChIKey is GIQVQGIQHSKSKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c1-11(26)18-19(12-6-4-3-5-7-12)24-21(28)25-20(18)13-8-15(29-2)16(9-14(13)22)30-10-17(23)27/h3-9,20H,10H2,1-2H3,(H2,23,27)(H2,24,25,28)/t20-/m1/s1.
What are the key properties of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide?
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide has a molecular weight of 474.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 2236870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).