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

C22H22N6O3S — CID 52673877

IUPAC5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(c4ccc5ncccc5c4[N+](=O)[O-])CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H22N6O3S/c1-13-14(2)32-22-19(13)21(29)24-18(25-22)12-26-8-10-27(11-9-26)17-6-5-16-15(4-3-7-23-16)20(17)28(30)31/h3-7H,8-12H2,1-2H3,(H,24,25,29)
InChIKeyQDOJIZXBHWJIBV-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.38
Rot. Bonds4

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

5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 52673877) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID52673877
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(c4ccc5ncccc5c4[N+](=O)[O-])CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H22N6O3S/c1-13-14(2)32-22-19(13)21(29)24-18(25-22)12-26-8-10-27(11-9-26)17-6-5-16-15(4-3-7-23-16)20(17)28(30)31/h3-7H,8-12H2,1-2H3,(H,24,25,29)
InChIKeyQDOJIZXBHWJIBV-UHFFFAOYSA-N
XLogP3.38
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 52673877) is 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(c4ccc5ncccc5c4[N+](=O)[O-])CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QDOJIZXBHWJIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-13-14(2)32-22-19(13)21(29)24-18(25-22)12-26-8-10-27(11-9-26)17-6-5-16-15(4-3-7-23-16)20(17)28(30)31/h3-7H,8-12H2,1-2H3,(H,24,25,29).
What are the key properties of 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 52673877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).