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

C20H20ClN3O3 — CID 135759503

IUPAC5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20ClN3O3/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)
InChIKeyJHUKVHHPRLVSDS-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.63
Rot. Bonds2

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

5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135759503) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135759503
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20ClN3O3/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)
InChIKeyJHUKVHHPRLVSDS-UHFFFAOYSA-N
XLogP3.63
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5S)-2-amino-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135745619
5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135658019
2-amino-5-(3,4-dichlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135930690
5-(4-methoxyphenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535108
2-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135930702
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136727475
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712427
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135759503) is 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is JHUKVHHPRLVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/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)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 385.85 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135759503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).