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

C20H26N6O4S — CID 25473785

IUPACethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C2CCCCC2)NC(=O)N[C@@H]1c1ccc(C)o1
InChIInChI=1S/C20H26N6O4S/c1-3-29-18(27)16-14(21-19(28)22-17(16)15-10-9-12(2)30-15)11-31-20-23-24-25-26(20)13-7-5-4-6-8-13/h9-10,13,17H,3-8,11H2,1-2H3,(H2,21,22,28)/t17-/m1/s1
InChIKeyNBXHQXSMYIEJIN-QGZVFWFLSA-N
MW446.53 g/mol
LogP3.04
Rot. Bonds7

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

ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25473785) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25473785
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Nameethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2C2CCCCC2)NC(=O)N[C@@H]1c1ccc(C)o1
InChIInChI=1S/C20H26N6O4S/c1-3-29-18(27)16-14(21-19(28)22-17(16)15-10-9-12(2)30-15)11-31-20-23-24-25-26(20)13-7-5-4-6-8-13/h9-10,13,17H,3-8,11H2,1-2H3,(H2,21,22,28)/t17-/m1/s1
InChIKeyNBXHQXSMYIEJIN-QGZVFWFLSA-N
XLogP3.04
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977293
ethyl (4R)-6-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51933252
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946298
ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946302
ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677607
ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977275
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977268
ethyl (4S)-6-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7532819
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39042009

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25473785) is ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnnn2C2CCCCC2)NC(=O)N[C@@H]1c1ccc(C)o1.
What is the InChIKey of ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NBXHQXSMYIEJIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-3-29-18(27)16-14(21-19(28)22-17(16)15-10-9-12(2)30-15)11-31-20-23-24-25-26(20)13-7-5-4-6-8-13/h9-10,13,17H,3-8,11H2,1-2H3,(H2,21,22,28)/t17-/m1/s1.
What are the key properties of ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25473785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).