3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione

C21H22N4O4S — CID 51033060

IUPAC3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)n1C)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22N4O4S/c1-21(2)9-13-16(14(26)10-21)15(11-5-7-12(8-6-11)25(28)29)17-18(22-13)23-20(30-4)24(3)19(17)27/h5-8,15,22H,9-10H2,1-4H3
InChIKeyJEWRBILALXNBKY-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.61
Rot. Bonds3

About 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione

3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 51033060) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID51033060
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)n1C)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22N4O4S/c1-21(2)9-13-16(14(26)10-21)15(11-5-7-12(8-6-11)25(28)29)17-18(22-13)23-20(30-4)24(3)19(17)27/h5-8,15,22H,9-10H2,1-4H3
InChIKeyJEWRBILALXNBKY-UHFFFAOYSA-N
XLogP3.61
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.61
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 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione (CID 51033060) is 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)n1C)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is JEWRBILALXNBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-21(2)9-13-16(14(26)10-21)15(11-5-7-12(8-6-11)25(28)29)17-18(22-13)23-20(30-4)24(3)19(17)27/h5-8,15,22H,9-10H2,1-4H3.
What are the key properties of 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 426.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-2-methylsulfanyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 51033060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).