ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

C20H18ClN5O3S — CID 16601859

IUPACethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nccn3-c3cccc(Cl)c3)nc(N)c12
InChIInChI=1S/C20H18ClN5O3S/c1-3-28-19(27)15-11(2)29-18-16(15)17(22)24-14(25-18)10-30-20-23-7-8-26(20)13-6-4-5-12(21)9-13/h4-9H,3,10H2,1-2H3,(H2,22,24,25)
InChIKeyWTCOHCSCTHFPAO-UHFFFAOYSA-N
MW443.92 g/mol
LogP4.42
Rot. Bonds6

About ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 16601859) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID16601859
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Nameethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nccn3-c3cccc(Cl)c3)nc(N)c12
InChIInChI=1S/C20H18ClN5O3S/c1-3-28-19(27)15-11(2)29-18-16(15)17(22)24-14(25-18)10-30-20-23-7-8-26(20)13-6-4-5-12(21)9-13/h4-9H,3,10H2,1-2H3,(H2,22,24,25)
InChIKeyWTCOHCSCTHFPAO-UHFFFAOYSA-N
XLogP4.42
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 41434290
ethyl 4-amino-2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46675464
ethyl 4-amino-6-methyl-2-(quinolin-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-5-carboxylate
CID 40658830
ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 51174013
ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 55492939
ethyl 4-amino-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805833
ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805243
ethyl 4-amino-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 27096718
ethyl 4-amino-2-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 37160400
ethyl 4-amino-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 42022518
ethyl 4-amino-2-[(4-chloro-1H-pyrrole-2-carbonyl)oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 30036602
ethyl 4-amino-6-methyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 16607575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (CID 16601859) is ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CSc3nccn3-c3cccc(Cl)c3)nc(N)c12.
What is the InChIKey of ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is WTCOHCSCTHFPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-3-28-19(27)15-11(2)29-18-16(15)17(22)24-14(25-18)10-30-20-23-7-8-26(20)13-6-4-5-12(21)9-13/h4-9H,3,10H2,1-2H3,(H2,22,24,25).
What are the key properties of ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 443.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 16601859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).