3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile

C20H18N4O — CID 46353131

IUPAC3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile
SMILESCC1CCc2nc3ncn(Cc4cccc(C#N)c4)c(=O)c3cc2C1
InChIInChI=1S/C20H18N4O/c1-13-5-6-18-16(7-13)9-17-19(23-18)22-12-24(20(17)25)11-15-4-2-3-14(8-15)10-21/h2-4,8-9,12-13H,5-7,11H2,1H3
InChIKeyCZUUZCPABCUITQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.84
Rot. Bonds2

About 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile

3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile (PubChem CID 46353131) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile
PubChem CID46353131
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile
SMILESCC1CCc2nc3ncn(Cc4cccc(C#N)c4)c(=O)c3cc2C1
InChIInChI=1S/C20H18N4O/c1-13-5-6-18-16(7-13)9-17-19(23-18)22-12-24(20(17)25)11-15-4-2-3-14(8-15)10-21/h2-4,8-9,12-13H,5-7,11H2,1H3
InChIKeyCZUUZCPABCUITQ-UHFFFAOYSA-N
XLogP2.84
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 46353125
7-methyl-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 46353124
2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 92875714
N-(3-methoxypropyl)-2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide
CID 92875558
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
3-[(7-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 78961074
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694474
3-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 46353085
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26761733

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile (CID 46353131) is 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile is CC1CCc2nc3ncn(Cc4cccc(C#N)c4)c(=O)c3cc2C1.
What is the InChIKey of 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile?
The InChIKey is CZUUZCPABCUITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-5-6-18-16(7-13)9-17-19(23-18)22-12-24(20(17)25)11-15-4-2-3-14(8-15)10-21/h2-4,8-9,12-13H,5-7,11H2,1H3.
What are the key properties of 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile?
3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 46353131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).