methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate

C18H20N4O3S — CID 78848702

IUPACmethyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(c3ncnc4sccc34)CC2)oc1C
InChIInChI=1S/C18H20N4O3S/c1-12-15(18(23)24-2)9-13(25-12)10-21-4-6-22(7-5-21)16-14-3-8-26-17(14)20-11-19-16/h3,8-9,11H,4-7,10H2,1-2H3
InChIKeyBFZKECYZGZQGQF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate (PubChem CID 78848702) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate
PubChem CID78848702
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namemethyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(c3ncnc4sccc34)CC2)oc1C
InChIInChI=1S/C18H20N4O3S/c1-12-15(18(23)24-2)9-13(25-12)10-21-4-6-22(7-5-21)16-14-3-8-26-17(14)20-11-19-16/h3,8-9,11H,4-7,10H2,1-2H3
InChIKeyBFZKECYZGZQGQF-UHFFFAOYSA-N
XLogP2.70
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate with MolForge

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Related Compounds

4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 26448675
methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8591071
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86923353
N-[(5-methylfuran-2-yl)methyl]-4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carboxamide
CID 138030871
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119842629
methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
N-(methylcarbamoyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86931052
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
CID 136552694
N-(4-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78846993
N-phenyl-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzamide
CID 78903823

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate (CID 78848702) is methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate is COC(=O)c1cc(CN2CCN(c3ncnc4sccc34)CC2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate?
The InChIKey is BFZKECYZGZQGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12-15(18(23)24-2)9-13(25-12)10-21-4-6-22(7-5-21)16-14-3-8-26-17(14)20-11-19-16/h3,8-9,11H,4-7,10H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate is sourced from PubChem (CID 78848702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).