7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C22H25N3O — CID 46353130

IUPAC7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCc1cc(C)c(Cn2cnc3nc4c(cc3c2=O)CC(C)CC4)c(C)c1
InChIInChI=1S/C22H25N3O/c1-13-5-6-20-17(9-13)10-18-21(24-20)23-12-25(22(18)26)11-19-15(3)7-14(2)8-16(19)4/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyRKHOKWOSYITWFI-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.89
Rot. Bonds2

About 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 46353130) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID46353130
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCc1cc(C)c(Cn2cnc3nc4c(cc3c2=O)CC(C)CC4)c(C)c1
InChIInChI=1S/C22H25N3O/c1-13-5-6-20-17(9-13)10-18-21(24-20)23-12-25(22(18)26)11-19-15(3)7-14(2)8-16(19)4/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyRKHOKWOSYITWFI-UHFFFAOYSA-N
XLogP3.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 46353130) is 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is Cc1cc(C)c(Cn2cnc3nc4c(cc3c2=O)CC(C)CC4)c(C)c1.
What is the InChIKey of 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is RKHOKWOSYITWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-13-5-6-20-17(9-13)10-18-21(24-20)23-12-25(22(18)26)11-19-15(3)7-14(2)8-16(19)4/h7-8,10,12-13H,5-6,9,11H2,1-4H3.
What are the key properties of 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 347.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 46353130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).