tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate

C18H24N4O4S — CID 31517500

IUPACtert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H24N4O4S/c1-11-12-14(19-10-20(5)15(12)23)27-13(11)16(24)21-6-8-22(9-7-21)17(25)26-18(2,3)4/h10H,6-9H2,1-5H3
InChIKeyWFIWSVYRHNEIAV-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate (PubChem CID 31517500) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
PubChem CID31517500
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Nametert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H24N4O4S/c1-11-12-14(19-10-20(5)15(12)23)27-13(11)16(24)21-6-8-22(9-7-21)17(25)26-18(2,3)4/h10H,6-9H2,1-5H3
InChIKeyWFIWSVYRHNEIAV-UHFFFAOYSA-N
XLogP2.00
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,5-dimethylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4085132
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55657281
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46987280
3,5-dimethyl-6-[(2R)-2-methylpiperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 124570648
3,5-dimethyl-6-(2-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 119470974
tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
CID 110498255
6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37006738
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate (CID 31517500) is tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)sc2ncn(C)c(=O)c12.
What is the InChIKey of tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate?
The InChIKey is WFIWSVYRHNEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-11-12-14(19-10-20(5)15(12)23)27-13(11)16(24)21-6-8-22(9-7-21)17(25)26-18(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 31517500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).