5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H23N5O3S — CID 9116225

IUPAC5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H23N5O3S/c1-13-14(2)29-20-18(13)19(26)21-17(22-20)12-24-9-7-23(8-10-24)11-15-3-5-16(6-4-15)25(27)28/h3-6H,7-12H2,1-2H3,(H,21,22,26)
InChIKeyAFGNEMJGABSUEP-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.83
Rot. Bonds5

About 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 9116225) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9116225
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H23N5O3S/c1-13-14(2)29-20-18(13)19(26)21-17(22-20)12-24-9-7-23(8-10-24)11-15-3-5-16(6-4-15)25(27)28/h3-6H,7-12H2,1-2H3,(H,21,22,26)
InChIKeyAFGNEMJGABSUEP-UHFFFAOYSA-N
XLogP2.83
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 9116225) is 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AFGNEMJGABSUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-14(2)29-20-18(13)19(26)21-17(22-20)12-24-9-7-23(8-10-24)11-15-3-5-16(6-4-15)25(27)28/h3-6H,7-12H2,1-2H3,(H,21,22,26).
What are the key properties of 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9116225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).