N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide

C21H22BrN5O3 — CID 135415394

IUPACN-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H22BrN5O3/c1-13-9-14(22)7-8-16(13)25-19(28)10-23-20(29)12-27(2)11-18-24-17-6-4-3-5-15(17)21(30)26-18/h3-9H,10-12H2,1-2H3,(H,23,29)(H,25,28)(H,24,26,30)
InChIKeyCTVUUFMNRDEJHO-UHFFFAOYSA-N
MW472.34 g/mol
LogP2.18
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide (PubChem CID 135415394) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide
PubChem CID135415394
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H22BrN5O3/c1-13-9-14(22)7-8-16(13)25-19(28)10-23-20(29)12-27(2)11-18-24-17-6-4-3-5-15(17)21(30)26-18/h3-9H,10-12H2,1-2H3,(H,23,29)(H,25,28)(H,24,26,30)
InChIKeyCTVUUFMNRDEJHO-UHFFFAOYSA-N
XLogP2.18
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide (CID 135415394) is N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide?
The InChIKey is CTVUUFMNRDEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-13-9-14(22)7-8-16(13)25-19(28)10-23-20(29)12-27(2)11-18-24-17-6-4-3-5-15(17)21(30)26-18/h3-9H,10-12H2,1-2H3,(H,23,29)(H,25,28)(H,24,26,30).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide has a molecular weight of 472.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 135415394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).