3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one

C16H19BrN4O2 — CID 124702225

IUPAC3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
SMILESNC[C@H]1CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H19BrN4O2/c17-11-3-4-14-13(8-11)16(23)20(10-19-14)7-5-15(22)21-6-1-2-12(21)9-18/h3-4,8,10,12H,1-2,5-7,9,18H2/t12-/m1/s1
InChIKeyZHVPDHXHKQCTEX-GFCCVEGCSA-N
MW379.26 g/mol
LogP1.50
Rot. Bonds4

About 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one

3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one (PubChem CID 124702225) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
PubChem CID124702225
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
SMILESNC[C@H]1CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H19BrN4O2/c17-11-3-4-14-13(8-11)16(23)20(10-19-14)7-5-15(22)21-6-1-2-12(21)9-18/h3-4,8,10,12H,1-2,5-7,9,18H2/t12-/m1/s1
InChIKeyZHVPDHXHKQCTEX-GFCCVEGCSA-N
XLogP1.50
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124698567
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
CID 55618026
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
N-(2-amino-1-cyclopropylethyl)-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 119616697
(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735
6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 55509282
ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate
CID 97100044
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopentyl-N-ethylpropanamide
CID 134061062

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one?
The IUPAC name of 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one (CID 124702225) is 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one.
What is the SMILES notation for 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one?
The canonical SMILES for 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one is NC[C@H]1CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one?
The InChIKey is ZHVPDHXHKQCTEX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c17-11-3-4-14-13(8-11)16(23)20(10-19-14)7-5-15(22)21-6-1-2-12(21)9-18/h3-4,8,10,12H,1-2,5-7,9,18H2/t12-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one?
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one has a molecular weight of 379.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one is sourced from PubChem (CID 124702225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).