ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate

C21H28N4O4S — CID 43047822

IUPACethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)NC1CCN(CC)CC1
InChIInChI=1S/C21H28N4O4S/c1-4-25-10-8-15(9-11-25)23-17(26)13-30-20-18(21(27)28-5-2)14(3)22-19(24-20)16-7-6-12-29-16/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H,23,26)
InChIKeyZSWGXHLSHZAAPN-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.91
Rot. Bonds8

About ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate

ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate (PubChem CID 43047822) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate
PubChem CID43047822
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nameethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)NC1CCN(CC)CC1
InChIInChI=1S/C21H28N4O4S/c1-4-25-10-8-15(9-11-25)23-17(26)13-30-20-18(21(27)28-5-2)14(3)22-19(24-20)16-7-6-12-29-16/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H,23,26)
InChIKeyZSWGXHLSHZAAPN-UHFFFAOYSA-N
XLogP2.91
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55547338
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531059
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 42944839
N-(1-ethylpiperidin-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 128956684
2-[7-amino-2-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl-N-cyclohexylacetamide
CID 139606315
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 18130863
(2-fluorophenyl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756870
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 37324425
ethyl 4-amino-2-[[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 30656911
2-(2-chlorophenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 36810837
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531008
N-cycloheptyl-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23744070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate (CID 43047822) is ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)NC1CCN(CC)CC1.
What is the InChIKey of ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is ZSWGXHLSHZAAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-4-25-10-8-15(9-11-25)23-17(26)13-30-20-18(21(27)28-5-2)14(3)22-19(24-20)16-7-6-12-29-16/h6-7,12,15H,4-5,8-11,13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate?
ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1-ethylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-2-(furan-2-yl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 43047822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).