2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate

C21H22BrN3O4 — CID 163665737

IUPAC2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate
SMILESNc1nc(Cc2cccc(CCC(=O)OCC(O)CO)c2)nc2ccc(Br)cc12
InChIInChI=1S/C21H22BrN3O4/c22-15-5-6-18-17(10-15)21(23)25-19(24-18)9-14-3-1-2-13(8-14)4-7-20(28)29-12-16(27)11-26/h1-3,5-6,8,10,16,26-27H,4,7,9,11-12H2,(H2,23,24,25)
InChIKeyGFERTXFKOKEOFK-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.39
Rot. Bonds8

About 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate

2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate (PubChem CID 163665737) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate
PubChem CID163665737
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate
SMILESNc1nc(Cc2cccc(CCC(=O)OCC(O)CO)c2)nc2ccc(Br)cc12
InChIInChI=1S/C21H22BrN3O4/c22-15-5-6-18-17(10-15)21(23)25-19(24-18)9-14-3-1-2-13(8-14)4-7-20(28)29-12-16(27)11-26/h1-3,5-6,8,10,16,26-27H,4,7,9,11-12H2,(H2,23,24,25)
InChIKeyGFERTXFKOKEOFK-UHFFFAOYSA-N
XLogP2.39
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate?
The IUPAC name of 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate (CID 163665737) is 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate is Nc1nc(Cc2cccc(CCC(=O)OCC(O)CO)c2)nc2ccc(Br)cc12.
What is the InChIKey of 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate?
The InChIKey is GFERTXFKOKEOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c22-15-5-6-18-17(10-15)21(23)25-19(24-18)9-14-3-1-2-13(8-14)4-7-20(28)29-12-16(27)11-26/h1-3,5-6,8,10,16,26-27H,4,7,9,11-12H2,(H2,23,24,25).
What are the key properties of 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate?
2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate has a molecular weight of 460.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-[3-[(4-amino-6-bromoquinazolin-2-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 163665737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).