6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one

C16H19BrN4O2 — CID 124697383

IUPAC6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESC[C@H]1CN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CCN1
InChIInChI=1S/C16H19BrN4O2/c1-11-9-20(7-5-18-11)15(22)4-6-21-10-19-14-3-2-12(17)8-13(14)16(21)23/h2-3,8,10-11,18H,4-7,9H2,1H3/t11-/m0/s1
InChIKeyWYHFVAWOONUODM-NSHDSACASA-N
MW379.26 g/mol
LogP1.37
Rot. Bonds3

About 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one

6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 124697383) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID124697383
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESC[C@H]1CN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CCN1
InChIInChI=1S/C16H19BrN4O2/c1-11-9-20(7-5-18-11)15(22)4-6-21-10-19-14-3-2-12(17)8-13(14)16(21)23/h2-3,8,10-11,18H,4-7,9H2,1H3/t11-/m0/s1
InChIKeyWYHFVAWOONUODM-NSHDSACASA-N
XLogP1.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124620535
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
6-bromo-3-(2-oxo-2-piperazin-1-ylethyl)quinazolin-4-one
CID 62050317
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
2-[4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 39934425
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120602457
6-bromo-3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]quinazolin-4-one
CID 38378074

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 124697383) is 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one is C[C@H]1CN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CCN1.
What is the InChIKey of 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is WYHFVAWOONUODM-NSHDSACASA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-11-9-20(7-5-18-11)15(22)4-6-21-10-19-14-3-2-12(17)8-13(14)16(21)23/h2-3,8,10-11,18H,4-7,9H2,1H3/t11-/m0/s1.
What are the key properties of 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 379.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 124697383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).