ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18N2O4 — CID 7236725

IUPACethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC#CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)c1
InChIInChI=1S/C17H18N2O4/c1-4-9-23-13-8-6-7-12(10-13)15-14(16(20)22-5-2)11(3)18-17(21)19-15/h1,6-8,10,15H,5,9H2,2-3H3,(H2,18,19,21)/t15-/m1/s1
InChIKeyRUDNKMFIKABKSZ-OAHLLOKOSA-N
MW314.34 g/mol
LogP1.89
Rot. Bonds5

About ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7236725) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7236725
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC#CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)c1
InChIInChI=1S/C17H18N2O4/c1-4-9-23-13-8-6-7-12(10-13)15-14(16(20)22-5-2)11(3)18-17(21)19-15/h1,6-8,10,15H,5,9H2,2-3H3,(H2,18,19,21)/t15-/m1/s1
InChIKeyRUDNKMFIKABKSZ-OAHLLOKOSA-N
XLogP1.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4770436
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
ethyl 4-(3-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2961093
2-phenylethyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855740
2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1268701
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110555
cycloheptyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036253
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163121665
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110660
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7236725) is ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C#CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)c1.
What is the InChIKey of ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RUDNKMFIKABKSZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-9-23-13-8-6-7-12(10-13)15-14(16(20)22-5-2)11(3)18-17(21)19-15/h1,6-8,10,15H,5,9H2,2-3H3,(H2,18,19,21)/t15-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7236725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).