2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O4 — CID 7102972

IUPAC2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccc2)NC(=O)N1
InChIInChI=1S/C17H22N2O4/c1-11(2)22-9-10-23-16(20)14-12(3)18-17(21)19-15(14)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyMNZOCGIKIXOKBX-HNNXBMFYSA-N
MW318.37 g/mol
LogP2.28
Rot. Bonds6

About 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102972) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7102972
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccc2)NC(=O)N1
InChIInChI=1S/C17H22N2O4/c1-11(2)22-9-10-23-16(20)14-12(3)18-17(21)19-15(14)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyMNZOCGIKIXOKBX-HNNXBMFYSA-N
XLogP2.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxyethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102947
2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855428
2-propan-2-yloxyethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855511
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091107
2-propan-2-yloxyethyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102845
2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
2-phenoxyethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854936
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7453476
2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7103018
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424
benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2965812

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102972) is 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccc2)NC(=O)N1.
What is the InChIKey of 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MNZOCGIKIXOKBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)22-9-10-23-16(20)14-12(3)18-17(21)19-15(14)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3,(H2,18,19,21)/t15-/m0/s1.
What are the key properties of 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).