4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

C22H22N4O3 — CID 7172507

IUPAC4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H22N4O3/c1-22(2)9-14-17(15(27)10-22)16(13-7-5-12(11-23)6-8-13)18-19(24-14)25(3)21(29)26(4)20(18)28/h5-8,16,24H,9-10H2,1-4H3/t16-/m0/s1
InChIKeyGKZYIAQUGGPEFM-INIZCTEOSA-N
MW390.44 g/mol
LogP2.16
Rot. Bonds1

About 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile (PubChem CID 7172507) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
PubChem CID7172507
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H22N4O3/c1-22(2)9-14-17(15(27)10-22)16(13-7-5-12(11-23)6-8-13)18-19(24-14)25(3)21(29)26(4)20(18)28/h5-8,16,24H,9-10H2,1-4H3/t16-/m0/s1
InChIKeyGKZYIAQUGGPEFM-INIZCTEOSA-N
XLogP2.16
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172499
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172513
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
(5R)-1,3-dimethyl-5-(4-methylphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7186596
(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7174749
1,8,8-trimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 16815568
4-(10,10-dimethyl-8-oxo-7,9,11,12-tetrahydroindazolo[3,2-b]quinazolin-7-yl)benzonitrile
CID 137265180
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The IUPAC name of 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) is 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The InChIKey is GKZYIAQUGGPEFM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2)9-14-17(15(27)10-22)16(13-7-5-12(11-23)6-8-13)18-19(24-14)25(3)21(29)26(4)20(18)28/h5-8,16,24H,9-10H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile has a molecular weight of 390.44 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile is sourced from PubChem (CID 7172507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).