N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide

C42H43Br2ClF2N10O4 — CID 158345056

IUPACN-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3c(F)c(Br)ccc3n2)c1.CC(=O)Nc1cc(N)cc(CN2CCOCC2)c1.Fc1c(Br)ccc2nc(Cl)ncc12
InChIInChI=1S/C21H21BrFN5O2.C13H19N3O2.C8H3BrClFN2/c1-13(29)25-15-8-14(12-28-4-6-30-7-5-28)9-16(10-15)26-21-24-11-17-19(27-21)3-2-18(22)20(17)23;1-10(17)15-13-7-11(6-12(14)8-13)9-16-2-4-18-5-3-16;9-5-1-2-6-4(7(5)11)3-12-8(10)13-6/h2-3,8-11H,4-7,12H2,1H3,(H,25,29)(H,24,26,27);6-8H,2-5,9,14H2,1H3,(H,15,17);1-3H
InChIKeyGRQARJLHFOHCAT-UHFFFAOYSA-N
MW985.13 g/mol
LogP8.31
Rot. Bonds8

About N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide

N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide (PubChem CID 158345056) has the molecular formula C42H43Br2ClF2N10O4 and a molecular weight of 985.13 g/mol. Its IUPAC name is N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
PubChem CID158345056
Molecular FormulaC42H43Br2ClF2N10O4
Molecular Weight985.13 g/mol
Exact Mass982.15
IUPAC NameN-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3c(F)c(Br)ccc3n2)c1.CC(=O)Nc1cc(N)cc(CN2CCOCC2)c1.Fc1c(Br)ccc2nc(Cl)ncc12
InChIInChI=1S/C21H21BrFN5O2.C13H19N3O2.C8H3BrClFN2/c1-13(29)25-15-8-14(12-28-4-6-30-7-5-28)9-16(10-15)26-21-24-11-17-19(27-21)3-2-18(22)20(17)23;1-10(17)15-13-7-11(6-12(14)8-13)9-16-2-4-18-5-3-16;9-5-1-2-6-4(7(5)11)3-12-8(10)13-6/h2-3,8-11H,4-7,12H2,1H3,(H,25,29)(H,24,26,27);6-8H,2-5,9,14H2,1H3,(H,15,17);1-3H
InChIKeyGRQARJLHFOHCAT-UHFFFAOYSA-N
XLogP8.31
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.13
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-fluoro-N-(4-morpholinophenyl)quinazolin-2-amine
CID 25016777
N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
CID 25016778
N-(3-(6-Bromo-8-fluoroquinazolin-2-ylamino)-5-((dimethylamino)methyl)-phenyl)acetamide
CID 59325255
N-(5-bromo-6-(7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-ylamino)-2-morpholinopyrimidin-4-yl)acetamide
CID 66630340
8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline;2,2,2-trifluoroacetaldehyde
CID 157100026
n-(3-(6-Bromoquinazolin-2-ylamino)-5-(morpholinomethyl)phenyl)acetamide
CID 25017027
6-bromo-N-[3-(morpholin-4-ylmethyl)-5-pyrimidin-5-ylphenyl]quinazolin-2-amine
CID 59325634
methyl N-[3-[(6-bromoquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]carbamate
CID 59452120
6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 59452148
N-[5-(2-amino-6-methylpyrimidin-4-yl)-2-morpholin-4-yl-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 87426114
N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide;ethane
CID 144182630
N-[3-[[6-(methylidene-lambda3-bromanyl)quinazolin-2-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
CID 144182638

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide (CID 158345056) is N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide is CC(=O)Nc1cc(CN2CCOCC2)cc(Nc2ncc3c(F)c(Br)ccc3n2)c1.CC(=O)Nc1cc(N)cc(CN2CCOCC2)c1.Fc1c(Br)ccc2nc(Cl)ncc12.
What is the InChIKey of N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The InChIKey is GRQARJLHFOHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O2.C13H19N3O2.C8H3BrClFN2/c1-13(29)25-15-8-14(12-28-4-6-30-7-5-28)9-16(10-15)26-21-24-11-17-19(27-21)3-2-18(22)20(17)23;1-10(17)15-13-7-11(6-12(14)8-13)9-16-2-4-18-5-3-16;9-5-1-2-6-4(7(5)11)3-12-8(10)13-6/h2-3,8-11H,4-7,12H2,1H3,(H,25,29)(H,24,26,27);6-8H,2-5,9,14H2,1H3,(H,15,17);1-3H.
What are the key properties of N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide has a molecular weight of 985.13 g/mol, XLogP of 8.31, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-5-(morpholin-4-ylmethyl)phenyl]acetamide;6-bromo-2-chloro-5-fluoroquinazoline;N-[3-[(6-bromo-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 158345056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).