ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

C19H22N6O2S — CID 2371909

IUPACethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(c4ncccn4)CC3)c2c1C
InChIInChI=1S/C19H22N6O2S/c1-4-27-18(26)15-12(2)14-16(22-13(3)23-17(14)28-15)24-8-10-25(11-9-24)19-20-6-5-7-21-19/h5-7H,4,8-11H2,1-3H3
InChIKeyVJNDFQFBQPPVJV-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2371909) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2371909
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Nameethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(c4ncccn4)CC3)c2c1C
InChIInChI=1S/C19H22N6O2S/c1-4-27-18(26)15-12(2)14-16(22-13(3)23-17(14)28-15)24-8-10-25(11-9-24)19-20-6-5-7-21-19/h5-7H,4,8-11H2,1-3H3
InChIKeyVJNDFQFBQPPVJV-UHFFFAOYSA-N
XLogP2.60
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2371909) is ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCN(c4ncccn4)CC3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VJNDFQFBQPPVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-4-27-18(26)15-12(2)14-16(22-13(3)23-17(14)28-15)24-8-10-25(11-9-24)19-20-6-5-7-21-19/h5-7H,4,8-11H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2371909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).