2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide

C22H23N7O2 — CID 51565387

IUPAC2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cc1nc2ccccc2c(=O)n1CC(N)=O
InChIInChI=1S/C22H23N7O2/c1-15(16-7-9-17(10-8-16)29-14-24-13-25-29)27(2)12-21-26-19-6-4-3-5-18(19)22(31)28(21)11-20(23)30/h3-10,13-15H,11-12H2,1-2H3,(H2,23,30)/t15-/m0/s1
InChIKeyNUPYDDLPHTULNV-HNNXBMFYSA-N
MW417.47 g/mol
LogP1.66
Rot. Bonds7

About 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 51565387) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID51565387
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cc1nc2ccccc2c(=O)n1CC(N)=O
InChIInChI=1S/C22H23N7O2/c1-15(16-7-9-17(10-8-16)29-14-24-13-25-29)27(2)12-21-26-19-6-4-3-5-18(19)22(31)28(21)11-20(23)30/h3-10,13-15H,11-12H2,1-2H3,(H2,23,30)/t15-/m0/s1
InChIKeyNUPYDDLPHTULNV-HNNXBMFYSA-N
XLogP1.66
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one
CID 51565432
N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 55462322
2-(2,4-dimethylquinolin-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 42888725
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923695
2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92852384
2-[4-oxo-2-[[1-(4-sulfamoylphenyl)ethylamino]methyl]quinazolin-3-yl]acetamide
CID 47010900
2-[2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 8538765
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 24681168
2-[2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 8680424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide (CID 51565387) is 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)Cc1nc2ccccc2c(=O)n1CC(N)=O.
What is the InChIKey of 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is NUPYDDLPHTULNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15(16-7-9-17(10-8-16)29-14-24-13-25-29)27(2)12-21-26-19-6-4-3-5-18(19)22(31)28(21)11-20(23)30/h3-10,13-15H,11-12H2,1-2H3,(H2,23,30)/t15-/m0/s1.
What are the key properties of 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 51565387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).