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

C23H25N3O3 — CID 29102898

IUPACethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C23H25N3O3/c1-3-29-22(28)19-20(17-10-6-7-15(2)13-17)24-23(25-21(19)27)26-12-11-16-8-4-5-9-18(16)14-26/h4-10,13,19-20H,3,11-12,14H2,1-2H3,(H,24,25,27)/t19-,20-/m1/s1
InChIKeyXOOXWDQEPNQMHK-WOJBJXKFSA-N
MW391.47 g/mol
LogP2.76
Rot. Bonds3

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

ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29102898) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29102898
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C23H25N3O3/c1-3-29-22(28)19-20(17-10-6-7-15(2)13-17)24-23(25-21(19)27)26-12-11-16-8-4-5-9-18(16)14-26/h4-10,13,19-20H,3,11-12,14H2,1-2H3,(H,24,25,27)/t19-,20-/m1/s1
InChIKeyXOOXWDQEPNQMHK-WOJBJXKFSA-N
XLogP2.76
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XOOXWDQEPNQMHK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-29-22(28)19-20(17-10-6-7-15(2)13-17)24-23(25-21(19)27)26-12-11-16-8-4-5-9-18(16)14-26/h4-10,13,19-20H,3,11-12,14H2,1-2H3,(H,24,25,27)/t19-,20-/m1/s1.
What are the key properties of ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29102898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).