methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate

C16H18BrN3O4 — CID 43074401

IUPACmethyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H18BrN3O4/c1-16(2,15(23)24-3)19-13(21)6-7-20-9-18-12-5-4-10(17)8-11(12)14(20)22/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)
InChIKeyMMDOSVRMXISGOF-UHFFFAOYSA-N
MW396.24 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate

methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate (PubChem CID 43074401) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
PubChem CID43074401
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Namemethyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H18BrN3O4/c1-16(2,15(23)24-3)19-13(21)6-7-20-9-18-12-5-4-10(17)8-11(12)14(20)22/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)
InChIKeyMMDOSVRMXISGOF-UHFFFAOYSA-N
XLogP1.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 119571304
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 51330900
methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate
CID 148961008
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 24622378
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 31301273
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate
CID 36627249
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 31113625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate (CID 43074401) is methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate?
The InChIKey is MMDOSVRMXISGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c1-16(2,15(23)24-3)19-13(21)6-7-20-9-18-12-5-4-10(17)8-11(12)14(20)22/h4-5,8-9H,6-7H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate?
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate has a molecular weight of 396.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate is sourced from PubChem (CID 43074401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).