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

C21H22BrN5O3 — CID 59452120

IUPACmethyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C21H22BrN5O3/c1-29-21(28)25-18-9-14(13-27-4-6-30-7-5-27)8-17(11-18)24-20-23-12-15-10-16(22)2-3-19(15)26-20/h2-3,8-12H,4-7,13H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyWQPUPASBWCZQCE-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.15
Rot. Bonds5

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

methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate (PubChem CID 59452120) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate
PubChem CID59452120
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC Namemethyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C21H22BrN5O3/c1-29-21(28)25-18-9-14(13-27-4-6-30-7-5-27)8-17(11-18)24-20-23-12-15-10-16(22)2-3-19(15)26-20/h2-3,8-12H,4-7,13H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyWQPUPASBWCZQCE-UHFFFAOYSA-N
XLogP4.15
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate?
The IUPAC name of methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate (CID 59452120) is methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate is COC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1.
What is the InChIKey of methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate?
The InChIKey is WQPUPASBWCZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-29-21(28)25-18-9-14(13-27-4-6-30-7-5-27)8-17(11-18)24-20-23-12-15-10-16(22)2-3-19(15)26-20/h2-3,8-12H,4-7,13H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate?
methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate has a molecular weight of 472.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate is sourced from PubChem (CID 59452120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).