methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C15H20N4O3S — CID 28848426

IUPACmethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(N3CCN(CCO)CC3)c2c1C
InChIInChI=1S/C15H20N4O3S/c1-10-11-13(19-5-3-18(4-6-19)7-8-20)16-9-17-14(11)23-12(10)15(21)22-2/h9,20H,3-8H2,1-2H3
InChIKeyPCDXCDAMPRFEBG-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.90
Rot. Bonds4

About methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28848426) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28848426
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(N3CCN(CCO)CC3)c2c1C
InChIInChI=1S/C15H20N4O3S/c1-10-11-13(19-5-3-18(4-6-19)7-8-20)16-9-17-14(11)23-12(10)15(21)22-2/h9,20H,3-8H2,1-2H3
InChIKeyPCDXCDAMPRFEBG-UHFFFAOYSA-N
XLogP0.90
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 17422041
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 95729017
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617227
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
5-methyl-4-(4-propylpiperazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344823
5-methyl-N-(2-morpholin-4-ylethyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344814
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854743
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344630
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28848426) is methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(N3CCN(CCO)CC3)c2c1C.
What is the InChIKey of methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PCDXCDAMPRFEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-10-11-13(19-5-3-18(4-6-19)7-8-20)16-9-17-14(11)23-12(10)15(21)22-2/h9,20H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28848426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).