4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile

C20H18N4O3 — CID 7165569

IUPAC4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H18N4O3/c1-23-18-17(19(26)24(2)20(23)27)15(12-8-6-11(10-21)7-9-12)16-13(22-18)4-3-5-14(16)25/h6-9,15,22H,3-5H2,1-2H3/t15-/m1/s1
InChIKeyVNWMQJMNPPVEAT-OAHLLOKOSA-N
MW362.39 g/mol
LogP1.52
Rot. Bonds1

About 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile

4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile (PubChem CID 7165569) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
PubChem CID7165569
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H18N4O3/c1-23-18-17(19(26)24(2)20(23)27)15(12-8-6-11(10-21)7-9-12)16-13(22-18)4-3-5-14(16)25/h6-9,15,22H,3-5H2,1-2H3/t15-/m1/s1
InChIKeyVNWMQJMNPPVEAT-OAHLLOKOSA-N
XLogP1.52
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile with MolForge

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Related Compounds

(5R)-1,3-dimethyl-5-(4-methylphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7186596
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7172507
(5R)-1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27544078
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633
(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27638532
4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
CID 135557500
(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27544082
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
(5R)-1,3,8,8-tetramethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172524
5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
CID 135534896

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The IUPAC name of 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile (CID 7165569) is 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile is Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The InChIKey is VNWMQJMNPPVEAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-18-17(19(26)24(2)20(23)27)15(12-8-6-11(10-21)7-9-12)16-13(22-18)4-3-5-14(16)25/h6-9,15,22H,3-5H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile?
4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile is sourced from PubChem (CID 7165569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).