3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one

C23H21N3O2 — CID 22484703

IUPAC3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one
SMILESCc1ccc2nc(/C=C/c3ccco3)n(Cc3cccc(CN)c3)c(=O)c2c1
InChIInChI=1S/C23H21N3O2/c1-16-7-9-21-20(12-16)23(27)26(15-18-5-2-4-17(13-18)14-24)22(25-21)10-8-19-6-3-11-28-19/h2-13H,14-15,24H2,1H3/b10-8+
InChIKeyPAXJACQPBYHTHS-CSKARUKUSA-N
MW371.44 g/mol
LogP3.98
Rot. Bonds5

About 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one

3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one (PubChem CID 22484703) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one
PubChem CID22484703
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one
SMILESCc1ccc2nc(/C=C/c3ccco3)n(Cc3cccc(CN)c3)c(=O)c2c1
InChIInChI=1S/C23H21N3O2/c1-16-7-9-21-20(12-16)23(27)26(15-18-5-2-4-17(13-18)14-24)22(25-21)10-8-19-6-3-11-28-19/h2-13H,14-15,24H2,1H3/b10-8+
InChIKeyPAXJACQPBYHTHS-CSKARUKUSA-N
XLogP3.98
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4(3H)-Quinazolinone, 3-furfuryl-2-methyl-
CID 64027
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
3-methyl-2-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)quinazolin-4(3H)-one
CID 11581337
3-[(E)-furan-2-ylmethylideneamino]-2-methylquinazolin-4-one
CID 5344841
2-Furan-2-yl-3-phenethyl-3H-quinazolin-4-one
CID 683379
2,8-Dimethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951192
2-Methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-8-(trifluoromethyl)-4(3H)-quinazolinone
CID 24951350
2-Propyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951351
(2E)-3-(2-furyl)-N-(11-oxo-6,8,9,11-tetrahydro-7H-pyrido[2,1-b]quinazolin-2-yl)acrylamide
CID 16193590
3-Benzyl-2-(2-furyl)-3,4-dihydro-4-quinazolinone
CID 563918
2,6-Dimethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11646541
2-methyl-3-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)quinazolin-4(3H)-one
CID 11682068

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one (CID 22484703) is 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one is Cc1ccc2nc(/C=C/c3ccco3)n(Cc3cccc(CN)c3)c(=O)c2c1.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one?
The InChIKey is PAXJACQPBYHTHS-CSKARUKUSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-16-7-9-21-20(12-16)23(27)26(15-18-5-2-4-17(13-18)14-24)22(25-21)10-8-19-6-3-11-28-19/h2-13H,14-15,24H2,1H3/b10-8+.
What are the key properties of 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one?
3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one has a molecular weight of 371.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]methyl]-2-[(E)-2-(furan-2-yl)ethenyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 22484703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).