methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21N3O4S — CID 47018178

IUPACmethyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCO2)c1nc(C)nc2sc(C(=O)OC)c(C)c12
InChIInChI=1S/C20H21N3O4S/c1-5-23(9-13-6-7-14-15(8-13)27-10-26-14)18-16-11(2)17(20(24)25-4)28-19(16)22-12(3)21-18/h6-8H,5,9-10H2,1-4H3
InChIKeyPCFQCWMKRMJXEF-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.85
Rot. Bonds5

About methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 47018178) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID47018178
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCO2)c1nc(C)nc2sc(C(=O)OC)c(C)c12
InChIInChI=1S/C20H21N3O4S/c1-5-23(9-13-6-7-14-15(8-13)27-10-26-14)18-16-11(2)17(20(24)25-4)28-19(16)22-12(3)21-18/h6-8H,5,9-10H2,1-4H3
InChIKeyPCFQCWMKRMJXEF-UHFFFAOYSA-N
XLogP3.85
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
methyl 2,5-dimethyl-4-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 26447787
4-(diethylamino)-N-(3,4-dimethoxyphenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4060266
methyl 4-[2-(dimethylamino)ethyl-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133356134
ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795222
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 24679695
4-(diethylamino)-2,5-dimethyl-N-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23987564
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 30766638
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55414327
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55650103

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 47018178) is methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCN(Cc1ccc2c(c1)OCO2)c1nc(C)nc2sc(C(=O)OC)c(C)c12.
What is the InChIKey of methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PCFQCWMKRMJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-5-23(9-13-6-7-14-15(8-13)27-10-26-14)18-16-11(2)17(20(24)25-4)28-19(16)22-12(3)21-18/h6-8H,5,9-10H2,1-4H3.
What are the key properties of methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 47018178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).