ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C20H25N5O3S — CID 35905674

IUPACethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(Cc4cc(C)no4)CC3)c2c1C
InChIInChI=1S/C20H25N5O3S/c1-5-27-20(26)17-13(3)16-18(21-14(4)22-19(16)29-17)25-8-6-24(7-9-25)11-15-10-12(2)23-28-15/h10H,5-9,11H2,1-4H3
InChIKeySDVDQQVYWOWYTA-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.10
Rot. Bonds5

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

ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 35905674) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID35905674
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Nameethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCN(Cc4cc(C)no4)CC3)c2c1C
InChIInChI=1S/C20H25N5O3S/c1-5-27-20(26)17-13(3)16-18(21-14(4)22-19(16)29-17)25-8-6-24(7-9-25)11-15-10-12(2)23-28-15/h10H,5-9,11H2,1-4H3
InChIKeySDVDQQVYWOWYTA-UHFFFAOYSA-N
XLogP3.10
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.10
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-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 35905674) is ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCN(Cc4cc(C)no4)CC3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SDVDQQVYWOWYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-5-27-20(26)17-13(3)16-18(21-14(4)22-19(16)29-17)25-8-6-24(7-9-25)11-15-10-12(2)23-28-15/h10H,5-9,11H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.10, 5 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-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 35905674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).