3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one

C28H28N6O2 — CID 51565432

IUPAC3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one
SMILESCCOc1ccc(-n2c(CN(C)[C@H](C)c3ccc(-n4cncn4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N6O2/c1-4-36-24-15-13-23(14-16-24)34-27(31-26-8-6-5-7-25(26)28(34)35)17-32(3)20(2)21-9-11-22(12-10-21)33-19-29-18-30-33/h5-16,18-20H,4,17H2,1-3H3/t20-/m1/s1
InChIKeyIGFLXXUNUMSFQO-HXUWFJFHSA-N
MW480.57 g/mol
LogP4.56
Rot. Bonds8

About 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one

3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one (PubChem CID 51565432) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one
PubChem CID51565432
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one
SMILESCCOc1ccc(-n2c(CN(C)[C@H](C)c3ccc(-n4cncn4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N6O2/c1-4-36-24-15-13-23(14-16-24)34-27(31-26-8-6-5-7-25(26)28(34)35)17-32(3)20(2)21-9-11-22(12-10-21)33-19-29-18-30-33/h5-16,18-20H,4,17H2,1-3H3/t20-/m1/s1
InChIKeyIGFLXXUNUMSFQO-HXUWFJFHSA-N
XLogP4.56
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 51565387
N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 55462322
2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 47010930
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570326
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 51565114
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-(2,4-dimethylquinolin-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 42888725
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
N-methyl-2-(4-propoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51201711

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one (CID 51565432) is 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one is CCOc1ccc(-n2c(CN(C)[C@H](C)c3ccc(-n4cncn4)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one?
The InChIKey is IGFLXXUNUMSFQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-36-24-15-13-23(14-16-24)34-27(31-26-8-6-5-7-25(26)28(34)35)17-32(3)20(2)21-9-11-22(12-10-21)33-19-29-18-30-33/h5-16,18-20H,4,17H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one?
3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one has a molecular weight of 480.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one is sourced from PubChem (CID 51565432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).