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

C16H16ClN2O6- — CID 7462433

IUPAC2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate
SMILESCOc1cc(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)[O-]
InChIInChI=1S/C16H17ClN2O6/c1-7-13(8(2)20)14(19-16(23)18-7)10-4-9(17)5-11(24-3)15(10)25-6-12(21)22/h4-5,14H,6H2,1-3H3,(H,21,22)(H2,18,19,23)/p-1/t14-/m0/s1
InChIKeyHVNPHYHZISOELB-AWEZNQCLSA-M
MW367.77 g/mol
LogP0.69
Rot. Bonds6

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

2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate (PubChem CID 7462433) has the molecular formula C16H16ClN2O6- and a molecular weight of 367.77 g/mol. Its IUPAC name is 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate
PubChem CID7462433
Molecular FormulaC16H16ClN2O6-
Molecular Weight367.77 g/mol
Exact Mass367.07
IUPAC Name2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate
SMILESCOc1cc(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)[O-]
InChIInChI=1S/C16H17ClN2O6/c1-7-13(8(2)20)14(19-16(23)18-7)10-4-9(17)5-11(24-3)15(10)25-6-12(21)22/h4-5,14H,6H2,1-3H3,(H,21,22)(H2,18,19,23)/p-1/t14-/m0/s1
InChIKeyHVNPHYHZISOELB-AWEZNQCLSA-M
XLogP0.69
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 7462436
2-[2-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 2236494
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
butyl 4-(3,5-dichloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847048
2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 1081084
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907295
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1093045
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 7126646
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086
ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843422
5-acetyl-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2982659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate?
The IUPAC name of 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate (CID 7462433) is 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate?
The canonical SMILES for 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate is COc1cc(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)[O-].
What is the InChIKey of 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate?
The InChIKey is HVNPHYHZISOELB-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H17ClN2O6/c1-7-13(8(2)20)14(19-16(23)18-7)10-4-9(17)5-11(24-3)15(10)25-6-12(21)22/h4-5,14H,6H2,1-3H3,(H,21,22)(H2,18,19,23)/p-1/t14-/m0/s1.
What are the key properties of 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate?
2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate has a molecular weight of 367.77 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 7462433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).