ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22ClN5O5S — CID 55488425

IUPACethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)NC(=O)NC1C
InChIInChI=1S/C20H22ClN5O5S/c1-4-30-18(28)17-12(3)23-19(29)24-15(17)8-31-16(27)9-32-20-25-22-10-26(20)13-6-5-11(2)14(21)7-13/h5-7,10,12H,4,8-9H2,1-3H3,(H2,23,24,29)
InChIKeyDUDHJTFELPTQHY-UHFFFAOYSA-N
MW479.95 g/mol
LogP2.38
Rot. Bonds8

About ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55488425) has the molecular formula C20H22ClN5O5S and a molecular weight of 479.95 g/mol. Its IUPAC name is ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55488425
Molecular FormulaC20H22ClN5O5S
Molecular Weight479.95 g/mol
Exact Mass479.10
IUPAC Nameethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)NC(=O)NC1C
InChIInChI=1S/C20H22ClN5O5S/c1-4-30-18(28)17-12(3)23-19(29)24-15(17)8-31-16(27)9-32-20-25-22-10-26(20)13-6-5-11(2)14(21)7-13/h5-7,10,12H,4,8-9H2,1-3H3,(H2,23,24,29)
InChIKeyDUDHJTFELPTQHY-UHFFFAOYSA-N
XLogP2.38
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608305
ethyl (4R)-4-methyl-6-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7263041
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
ethyl 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18203581
methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 55509103
ethyl 5-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 46669580
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487727
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40583205
[2-(2-acetylanilino)-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487965
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55488425) is ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DUDHJTFELPTQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5S/c1-4-30-18(28)17-12(3)23-19(29)24-15(17)8-31-16(27)9-32-20-25-22-10-26(20)13-6-5-11(2)14(21)7-13/h5-7,10,12H,4,8-9H2,1-3H3,(H2,23,24,29).
What are the key properties of ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 479.95 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55488425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).