tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

C15H22N4O2S — CID 67457495

IUPACtert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2CSC3)CC1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-11-8-22-9-12(11)16-10-17-13/h10H,4-9H2,1-3H3
InChIKeyQBCQSXRCXMLTCS-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 67457495) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID67457495
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Nametert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2CSC3)CC1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-11-8-22-9-12(11)16-10-17-13/h10H,4-9H2,1-3H3
InChIKeyQBCQSXRCXMLTCS-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 67457495) is tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2CSC3)CC1.
What is the InChIKey of tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is QBCQSXRCXMLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-11-8-22-9-12(11)16-10-17-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67457495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).