N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide

C21H22BrN5O2 — CID 25017027

IUPACN-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C21H22BrN5O2/c1-14(28)24-18-8-15(13-27-4-6-29-7-5-27)9-19(11-18)25-21-23-12-16-10-17(22)2-3-20(16)26-21/h2-3,8-12H,4-7,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyYJYDCYJLNZTICF-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide

N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide (PubChem CID 25017027) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
PubChem CID25017027
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC NameN-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C21H22BrN5O2/c1-14(28)24-18-8-15(13-27-4-6-29-7-5-27)9-19(11-18)25-21-23-12-16-10-17(22)2-3-20(16)26-21/h2-3,8-12H,4-7,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyYJYDCYJLNZTICF-UHFFFAOYSA-N
XLogP3.93
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide (CID 25017027) is N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide is CC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1.
What is the InChIKey of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The InChIKey is YJYDCYJLNZTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-14(28)24-18-8-15(13-27-4-6-29-7-5-27)9-19(11-18)25-21-23-12-16-10-17(22)2-3-20(16)26-21/h2-3,8-12H,4-7,13H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide has a molecular weight of 456.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 25017027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).