3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one

C21H21N5O — CID 156889275

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one
SMILESC/N=C/c1cc(-n2cnc3cc(C4=CCNCC4)ccc3c2=O)ccc1N
InChIInChI=1S/C21H21N5O/c1-23-12-16-10-17(3-5-19(16)22)26-13-25-20-11-15(2-4-18(20)21(26)27)14-6-8-24-9-7-14/h2-6,10-13,24H,7-9,22H2,1H3/b23-12+
InChIKeyCJAZBFSCVOBXJO-FSJBWODESA-N
MW359.43 g/mol
LogP2.39
Rot. Bonds3

About 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one

3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one (PubChem CID 156889275) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one
PubChem CID156889275
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one
SMILESC/N=C/c1cc(-n2cnc3cc(C4=CCNCC4)ccc3c2=O)ccc1N
InChIInChI=1S/C21H21N5O/c1-23-12-16-10-17(3-5-19(16)22)26-13-25-20-11-15(2-4-18(20)21(26)27)14-6-8-24-9-7-14/h2-6,10-13,24H,7-9,22H2,1H3/b23-12+
InChIKeyCJAZBFSCVOBXJO-FSJBWODESA-N
XLogP2.39
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-(methyliminomethyl)phenyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one
CID 168769636
1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole
CID 90748214
7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-(2-methylindazol-5-yl)quinazolin-4-one
CID 156888988
7-chloro-3-(4-methylphenyl)quinazolin-4-one
CID 11334739
3-(2-methylindazol-5-yl)-7-piperidin-4-ylquinazolin-4-one
CID 156889049
3-[3-(2-methylindazol-5-yl)-4-oxoquinazolin-7-yl]-8-borabicyclo[3.2.1]oct-2-ene-8-carbonitrile
CID 156889303
4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
CID 165118434
3-(2-methylindazol-5-yl)-7-(piperidin-4-ylamino)quinazolin-4-one
CID 156889079
4-(2,2-dimethyl-1,3-dihydro-2-benzosilol-5-yl)-1,2,3,6-tetrahydropyridine
CID 176867954
4-[8-(1,2,3,6-tetrahydropyridin-4-yl)dibenzothiophen-2-yl]-1,2,3,6-tetrahydropyridine
CID 59268455
3-amino-6,6-dimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-5H-benzo[b]carbazol-11-one
CID 70194657
4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine
CID 122588794

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one (CID 156889275) is 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one is C/N=C/c1cc(-n2cnc3cc(C4=CCNCC4)ccc3c2=O)ccc1N.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one?
The InChIKey is CJAZBFSCVOBXJO-FSJBWODESA-N. The full InChI is InChI=1S/C21H21N5O/c1-23-12-16-10-17(3-5-19(16)22)26-13-25-20-11-15(2-4-18(20)21(26)27)14-6-8-24-9-7-14/h2-6,10-13,24H,7-9,22H2,1H3/b23-12+.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one?
3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one has a molecular weight of 359.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(methyliminomethyl)phenyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-one is sourced from PubChem (CID 156889275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).