ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate

C21H24BrN5O3 — CID 155666410

IUPACethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCCCOc2cc(Br)cc3c(C)ncnc23)nc1
InChIInChI=1S/C21H24BrN5O3/c1-4-29-20(28)15-11-23-21(24-12-15)27(3)7-5-6-8-30-18-10-16(22)9-17-14(2)25-13-26-19(17)18/h9-13H,4-8H2,1-3H3
InChIKeyHTZRVTOJFGJKFX-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.96
Rot. Bonds9

About ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate

ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 155666410) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate
PubChem CID155666410
Molecular FormulaC21H24BrN5O3
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Nameethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCCCOc2cc(Br)cc3c(C)ncnc23)nc1
InChIInChI=1S/C21H24BrN5O3/c1-4-29-20(28)15-11-23-21(24-12-15)27(3)7-5-6-8-30-18-10-16(22)9-17-14(2)25-13-26-19(17)18/h9-13H,4-8H2,1-3H3
InChIKeyHTZRVTOJFGJKFX-UHFFFAOYSA-N
XLogP3.96
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate (CID 155666410) is ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)CCCCOc2cc(Br)cc3c(C)ncnc23)nc1.
What is the InChIKey of ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is HTZRVTOJFGJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-4-29-20(28)15-11-23-21(24-12-15)27(3)7-5-6-8-30-18-10-16(22)9-17-14(2)25-13-26-19(17)18/h9-13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 474.36 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-bromo-4-methylquinazolin-8-yl)oxybutyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 155666410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).