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

C17H19ClN2O6 — CID 1081084

IUPAC2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C17H19ClN2O6/c1-4-25-12-6-10(5-11(18)16(12)26-7-13(22)23)15-14(9(3)21)8(2)19-17(24)20-15/h5-6,15H,4,7H2,1-3H3,(H,22,23)(H2,19,20,24)/t15-/m0/s1
InChIKeyDJSXOLSNTFMISQ-HNNXBMFYSA-N
MW382.80 g/mol
LogP2.42
Rot. Bonds7

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

2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid (PubChem CID 1081084) has the molecular formula C17H19ClN2O6 and a molecular weight of 382.80 g/mol. Its IUPAC name is 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
PubChem CID1081084
Molecular FormulaC17H19ClN2O6
Molecular Weight382.80 g/mol
Exact Mass382.09
IUPAC Name2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C17H19ClN2O6/c1-4-25-12-6-10(5-11(18)16(12)26-7-13(22)23)15-14(9(3)21)8(2)19-17(24)20-15/h5-6,15H,4,7H2,1-3H3,(H,22,23)(H2,19,20,24)/t15-/m0/s1
InChIKeyDJSXOLSNTFMISQ-HNNXBMFYSA-N
XLogP2.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-4-(3-chloro-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7462431
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845089
ethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085742
2-[2-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 7462436
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086
ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate
CID 40785004
ethyl 6-butyl-4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845098
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845726
propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid (CID 1081084) is 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid is CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid?
The InChIKey is DJSXOLSNTFMISQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN2O6/c1-4-25-12-6-10(5-11(18)16(12)26-7-13(22)23)15-14(9(3)21)8(2)19-17(24)20-15/h5-6,15H,4,7H2,1-3H3,(H,22,23)(H2,19,20,24)/t15-/m0/s1.
What are the key properties of 2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid?
2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid has a molecular weight of 382.80 g/mol, XLogP of 2.42, 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-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 1081084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).