ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H20N6O3S — CID 55432242

IUPACethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C2CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C18H20N6O3S/c1-2-27-16(25)14-13(10-28-18-21-22-23-24(18)12-8-9-12)19-17(26)20-15(14)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H2,19,20,26)
InChIKeySIBKBBPTYOGBDF-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.97
Rot. Bonds7

About ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55432242) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55432242
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Nameethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C2CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C18H20N6O3S/c1-2-27-16(25)14-13(10-28-18-21-22-23-24(18)12-8-9-12)19-17(26)20-15(14)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H2,19,20,26)
InChIKeySIBKBBPTYOGBDF-UHFFFAOYSA-N
XLogP1.97
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25473785
ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577866
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl 6-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677578
ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46822930
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55373138
ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18288963
ethyl 2-oxo-4-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676018

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55432242) is ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnnn2C2CC2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SIBKBBPTYOGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-2-27-16(25)14-13(10-28-18-21-22-23-24(18)12-8-9-12)19-17(26)20-15(14)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H2,19,20,26).
What are the key properties of ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55432242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).