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

C21H23N3O3 — CID 135658019

IUPAC5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(C)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H23N3O3/c1-11-22-19-18(20(26)23-11)16(12-5-7-13(27-4)8-6-12)17-14(24-19)9-21(2,3)10-15(17)25/h5-8,16H,9-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyPYQFJNLGIIYPPE-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.29
Rot. Bonds2

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

5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135658019) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135658019
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(C)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H23N3O3/c1-11-22-19-18(20(26)23-11)16(12-5-7-13(27-4)8-6-12)17-14(24-19)9-21(2,3)10-15(17)25/h5-8,16H,9-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyPYQFJNLGIIYPPE-UHFFFAOYSA-N
XLogP3.29
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535108
5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135759503
(5S)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761909
5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135817211
(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714288
2-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135930702
(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)-4-amino-5-(4-methoxyphenyl)-8,8-dimethyl-2-piperidin-1-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one
CID 29102148
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712437
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135658019) is 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(C)[nH]c(=O)c32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is PYQFJNLGIIYPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-11-22-19-18(20(26)23-11)16(12-5-7-13(27-4)8-6-12)17-14(24-19)9-21(2,3)10-15(17)25/h5-8,16H,9-10H2,1-4H3,(H2,22,23,24,26).
What are the key properties of 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 365.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135658019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).