3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide

C22H25BrN4O4 — CID 171600533

IUPAC3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide
SMILESCOc1cc2c(NCc3cccc(Br)c3)nc(C)nc2cc1OCCC(=O)N(C)OC
InChIInChI=1S/C22H25BrN4O4/c1-14-25-18-12-20(31-9-8-21(28)27(2)30-4)19(29-3)11-17(18)22(26-14)24-13-15-6-5-7-16(23)10-15/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,26)
InChIKeyXNHFQOQBCNZUPO-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.11
Rot. Bonds9

About 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide

3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide (PubChem CID 171600533) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide
PubChem CID171600533
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide
SMILESCOc1cc2c(NCc3cccc(Br)c3)nc(C)nc2cc1OCCC(=O)N(C)OC
InChIInChI=1S/C22H25BrN4O4/c1-14-25-18-12-20(31-9-8-21(28)27(2)30-4)19(29-3)11-17(18)22(26-14)24-13-15-6-5-7-16(23)10-15/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,26)
InChIKeyXNHFQOQBCNZUPO-UHFFFAOYSA-N
XLogP4.11
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine
CID 165134670
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
N-[(3-bromophenyl)methyl]-6-[2-(dimethylamino)ethoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146212990
6,7-dimethoxy-N-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-2-methylquinazolin-4-amine;ethane
CID 142432906
N-[(3-bromophenyl)methyl]-6-methoxy-2-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 146212943
N-[[3-[(E)-2-cyclopropylethenyl]phenyl]methyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 142433057
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
3-[2-chloro-4-(furan-2-ylmethylamino)-7-methoxyquinazolin-6-yl]oxypropanoic acid
CID 171562086
7-methoxy-6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 170146531
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide?
The IUPAC name of 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide (CID 171600533) is 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide.
What is the SMILES notation for 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide?
The canonical SMILES for 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide is COc1cc2c(NCc3cccc(Br)c3)nc(C)nc2cc1OCCC(=O)N(C)OC.
What is the InChIKey of 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide?
The InChIKey is XNHFQOQBCNZUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-14-25-18-12-20(31-9-8-21(28)27(2)30-4)19(29-3)11-17(18)22(26-14)24-13-15-6-5-7-16(23)10-15/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,26).
What are the key properties of 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide?
3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide has a molecular weight of 489.37 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 171600533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).