ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C22H22ClN3O3 — CID 29102993

IUPACethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-21(28)18-19(15-8-5-9-17(23)12-15)24-22(25-20(18)27)26-11-10-14-6-3-4-7-16(14)13-26/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,24,25,27)/t18-,19-/m1/s1
InChIKeyXSFXNOYACYLDOM-RTBURBONSA-N
MW411.89 g/mol
LogP3.10
Rot. Bonds3

About ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29102993) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29102993
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Nameethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-21(28)18-19(15-8-5-9-17(23)12-15)24-22(25-20(18)27)26-11-10-14-6-3-4-7-16(14)13-26/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,24,25,27)/t18-,19-/m1/s1
InChIKeyXSFXNOYACYLDOM-RTBURBONSA-N
XLogP3.10
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102898
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl (4R,5S)-4-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159825
ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036448
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160009
ethyl (4R,5R)-2-(4-benzylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159994
ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160098
ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29102870
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278
ethyl (4S,5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41457172
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29102993) is ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XSFXNOYACYLDOM-RTBURBONSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-29-21(28)18-19(15-8-5-9-17(23)12-15)24-22(25-20(18)27)26-11-10-14-6-3-4-7-16(14)13-26/h3-9,12,18-19H,2,10-11,13H2,1H3,(H,24,25,27)/t18-,19-/m1/s1.
What are the key properties of ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29102993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).