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

C21H19N2O6- — CID 7126646

IUPAC2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
SMILESCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)[O-]
InChIInChI=1S/C21H20N2O6/c1-12(24)18-19(13-6-4-3-5-7-13)22-21(27)23-20(18)14-8-9-15(16(10-14)28-2)29-11-17(25)26/h3-10,20H,11H2,1-2H3,(H,25,26)(H2,22,23,27)/p-1/t20-/m0/s1
InChIKeyRPKZPIJCYDUSND-FQEVSTJZSA-M
MW395.39 g/mol
LogP1.18
Rot. Bonds7

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

2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate (PubChem CID 7126646) has the molecular formula C21H19N2O6- and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
PubChem CID7126646
Molecular FormulaC21H19N2O6-
Molecular Weight395.39 g/mol
Exact Mass395.12
IUPAC Name2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
SMILESCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)[O-]
InChIInChI=1S/C21H20N2O6/c1-12(24)18-19(13-6-4-3-5-7-13)22-21(27)23-20(18)14-8-9-15(16(10-14)28-2)29-11-17(25)26/h3-10,20H,11H2,1-2H3,(H,25,26)(H2,22,23,27)/p-1/t20-/m0/s1
InChIKeyRPKZPIJCYDUSND-FQEVSTJZSA-M
XLogP1.18
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
methyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846416
ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372456
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
CID 2236870
(4R)-5-acetyl-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7379197
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19580117
5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 4570363
ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846822
(4R)-5-benzoyl-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 41114767
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086

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]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate (CID 7126646) is 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate is COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
The InChIKey is RPKZPIJCYDUSND-FQEVSTJZSA-M. The full InChI is InChI=1S/C21H20N2O6/c1-12(24)18-19(13-6-4-3-5-7-13)22-21(27)23-20(18)14-8-9-15(16(10-14)28-2)29-11-17(25)26/h3-10,20H,11H2,1-2H3,(H,25,26)(H2,22,23,27)/p-1/t20-/m0/s1.
What are the key properties of 2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate?
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate has a molecular weight of 395.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 7126646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).