8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C20H20N4O4S — CID 135440930

IUPAC8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20N4O4S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(7-5-10)24(27)28)16-17(21-12)22-19(29-3)23-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,21,22,23,26)
InChIKeyFTGSSACNKDXGKV-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.60
Rot. Bonds3

About 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135440930) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135440930
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20N4O4S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(7-5-10)24(27)28)16-17(21-12)22-19(29-3)23-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,21,22,23,26)
InChIKeyFTGSSACNKDXGKV-UHFFFAOYSA-N
XLogP3.60
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
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 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135440930) is 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is FTGSSACNKDXGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(7-5-10)24(27)28)16-17(21-12)22-19(29-3)23-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,21,22,23,26).
What are the key properties of 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 412.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135440930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).