ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20N6O3 — CID 7571418

IUPACethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@H]1C
InChIInChI=1S/C17H20N6O3/c1-4-26-16(24)14-11(3)18-17(25)19-13(14)9-23-21-15(20-22-23)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,18,19,25)/t11-/m0/s1
InChIKeyLVELGLWBOMSXRA-NSHDSACASA-N
MW356.39 g/mol
LogP1.17
Rot. Bonds5

About ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7571418) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7571418
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Nameethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@H]1C
InChIInChI=1S/C17H20N6O3/c1-4-26-16(24)14-11(3)18-17(25)19-13(14)9-23-21-15(20-22-23)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,18,19,25)/t11-/m0/s1
InChIKeyLVELGLWBOMSXRA-NSHDSACASA-N
XLogP1.17
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564764
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CID 7531105
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55934489
ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 9453872
ethyl (4S)-4-methyl-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838090
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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ethyl (4S)-4-methyl-2-oxo-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571680
ethyl 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7571418) is ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LVELGLWBOMSXRA-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N6O3/c1-4-26-16(24)14-11(3)18-17(25)19-13(14)9-23-21-15(20-22-23)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,18,19,25)/t11-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7571418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).