methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C17H18N2O3 — CID 16759670

IUPACmethyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC#CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H18N2O3/c1-4-5-11-19-12(2)14(16(20)22-3)15(18-17(19)21)13-9-7-6-8-10-13/h6-10,15H,11H2,1-3H3,(H,18,21)/t15-/m0/s1
InChIKeyRXLBEAPSNRVQLA-HNNXBMFYSA-N
MW298.34 g/mol
LogP2.22
Rot. Bonds3

About methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 16759670) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID16759670
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC#CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H18N2O3/c1-4-5-11-19-12(2)14(16(20)22-3)15(18-17(19)21)13-9-7-6-8-10-13/h6-10,15H,11H2,1-3H3,(H,18,21)/t15-/m0/s1
InChIKeyRXLBEAPSNRVQLA-HNNXBMFYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 16759670) is methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CC#CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RXLBEAPSNRVQLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-5-11-19-12(2)14(16(20)22-3)15(18-17(19)21)13-9-7-6-8-10-13/h6-10,15H,11H2,1-3H3,(H,18,21)/t15-/m0/s1.
What are the key properties of methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 16759670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).