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

C20H20ClN3O2S — CID 135435999

IUPAC5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20ClN3O2S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(21)7-5-10)16-17(22-12)23-19(27-3)24-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,22,23,24,26)
InChIKeyZMYPFBCXMULJNO-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.35
Rot. Bonds2

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

5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135435999) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135435999
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20ClN3O2S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(21)7-5-10)16-17(22-12)23-19(27-3)24-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,22,23,24,26)
InChIKeyZMYPFBCXMULJNO-UHFFFAOYSA-N
XLogP4.35
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135435999) is 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ZMYPFBCXMULJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(21)7-5-10)16-17(22-12)23-19(27-3)24-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 401.92 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).