ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H28N4O3S — CID 133498156

IUPACethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(CC(C)O)CC3C)c2c1C
InChIInChI=1S/C19H28N4O3S/c1-6-26-19(25)16-13(4)15-17(20-14(5)21-18(15)27-16)23-8-7-22(9-11(23)2)10-12(3)24/h11-12,24H,6-10H2,1-5H3
InChIKeyACQIXGZLZXVACT-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.38
Rot. Bonds5

About ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133498156) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133498156
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Nameethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(CC(C)O)CC3C)c2c1C
InChIInChI=1S/C19H28N4O3S/c1-6-26-19(25)16-13(4)15-17(20-14(5)21-18(15)27-16)23-8-7-22(9-11(23)2)10-12(3)24/h11-12,24H,6-10H2,1-5H3
InChIKeyACQIXGZLZXVACT-UHFFFAOYSA-N
XLogP2.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
ethyl 4-(2,3-dimethylthiomorpholin-4-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133309131
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46571594
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
[2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-propylpiperazin-1-yl)methanone
CID 4284174
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133422934

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133498156) is ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCN(CC(C)O)CC3C)c2c1C.
What is the InChIKey of ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ACQIXGZLZXVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-6-26-19(25)16-13(4)15-17(20-14(5)21-18(15)27-16)23-8-7-22(9-11(23)2)10-12(3)24/h11-12,24H,6-10H2,1-5H3.
What are the key properties of ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 392.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133498156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).