ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate

C27H33N3O4 — CID 10139661

IUPACethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
SMILESCCC[C@@H](Nc1ccc(OCCn2c(CC)nc(-c3ccccc3)cc2=O)cc1)C(=O)OCC
InChIInChI=1S/C27H33N3O4/c1-4-10-23(27(32)33-6-3)28-21-13-15-22(16-14-21)34-18-17-30-25(5-2)29-24(19-26(30)31)20-11-8-7-9-12-20/h7-9,11-16,19,23,28H,4-6,10,17-18H2,1-3H3/t23-/m1/s1
InChIKeyXAEQXDOUIKCNKL-HSZRJFAPSA-N
MW463.58 g/mol
LogP4.70
Rot. Bonds12

About ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate

ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate (PubChem CID 10139661) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
PubChem CID10139661
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
SMILESCCC[C@@H](Nc1ccc(OCCn2c(CC)nc(-c3ccccc3)cc2=O)cc1)C(=O)OCC
InChIInChI=1S/C27H33N3O4/c1-4-10-23(27(32)33-6-3)28-21-13-15-22(16-14-21)34-18-17-30-25(5-2)29-24(19-26(30)31)20-11-8-7-9-12-20/h7-9,11-16,19,23,28H,4-6,10,17-18H2,1-3H3/t23-/m1/s1
InChIKeyXAEQXDOUIKCNKL-HSZRJFAPSA-N
XLogP4.70
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate 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

ethyl (2S)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10161873
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]-2-methylpropanoate
CID 10114840
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
CID 18717793
2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one
CID 59036049
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717810
3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717814
3-[4-[2-(1-ethyl-6-oxo-4-phenylpyrimidin-2-yl)ethoxy]phenyl]propanoic acid
CID 91417154
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
diethyl 2-anilinopentanedioate
CID 138963632
methyl 2-anilinopentanoate
CID 60992581

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate?
The IUPAC name of ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate (CID 10139661) is ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate?
The canonical SMILES for ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate is CCC[C@@H](Nc1ccc(OCCn2c(CC)nc(-c3ccccc3)cc2=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate?
The InChIKey is XAEQXDOUIKCNKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-10-23(27(32)33-6-3)28-21-13-15-22(16-14-21)34-18-17-30-25(5-2)29-24(19-26(30)31)20-11-8-7-9-12-20/h7-9,11-16,19,23,28H,4-6,10,17-18H2,1-3H3/t23-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate?
ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate has a molecular weight of 463.58 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate is sourced from PubChem (CID 10139661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).