ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate

C20H22BrN5O3 — CID 155666405

IUPACethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCCOc2cc(Br)cc3c(C)ncnc23)nc1
InChIInChI=1S/C20H22BrN5O3/c1-4-28-19(27)14-10-22-20(23-11-14)26(3)6-5-7-29-17-9-15(21)8-16-13(2)24-12-25-18(16)17/h8-12H,4-7H2,1-3H3
InChIKeyNYLQADINSMUSER-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.57
Rot. Bonds8

About ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate

ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 155666405) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate
PubChem CID155666405
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Nameethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)CCCOc2cc(Br)cc3c(C)ncnc23)nc1
InChIInChI=1S/C20H22BrN5O3/c1-4-28-19(27)14-10-22-20(23-11-14)26(3)6-5-7-29-17-9-15(21)8-16-13(2)24-12-25-18(16)17/h8-12H,4-7H2,1-3H3
InChIKeyNYLQADINSMUSER-UHFFFAOYSA-N
XLogP3.57
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.57
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-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate (CID 155666405) is ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)CCCOc2cc(Br)cc3c(C)ncnc23)nc1.
What is the InChIKey of ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is NYLQADINSMUSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-4-28-19(27)14-10-22-20(23-11-14)26(3)6-5-7-29-17-9-15(21)8-16-13(2)24-12-25-18(16)17/h8-12H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate?
ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 460.33 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 155666405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).