6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one

C15H17BrN2O — CID 137100940

IUPAC6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one
SMILESCC1(C)CC[C@H](c2nc3ccc(Br)cc3c(=O)[nH]2)C1
InChIInChI=1S/C15H17BrN2O/c1-15(2)6-5-9(8-15)13-17-12-4-3-10(16)7-11(12)14(19)18-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18,19)/t9-/m0/s1
InChIKeyXTTYFUSSOOMFAU-VIFPVBQESA-N
MW321.22 g/mol
LogP3.98
Rot. Bonds1

About 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one

6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one (PubChem CID 137100940) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one
PubChem CID137100940
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one
SMILESCC1(C)CC[C@H](c2nc3ccc(Br)cc3c(=O)[nH]2)C1
InChIInChI=1S/C15H17BrN2O/c1-15(2)6-5-9(8-15)13-17-12-4-3-10(16)7-11(12)14(19)18-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18,19)/t9-/m0/s1
InChIKeyXTTYFUSSOOMFAU-VIFPVBQESA-N
XLogP3.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Bromophenyl)-3,4-Dihydroquinazolin-4-One
CID 135421564
4-Quinazolone, 2-butyl
CID 135512543
6-Bromo-4-hydroxyquinazoline
CID 135444905
3-(4-Bromophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
CID 63377
6-Bromo-2-methylquinazolin-4-ol
CID 135408795
2-[(E)-2-(4-bromophenyl)ethenyl]-1H-quinazolin-4-one
CID 135446757
2-[2-(3-bromophenyl)vinyl]-4(3H)-quinazolinone
CID 135446761
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 147197909
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 147197911
6-bromo-3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 147197912
6-Bromo-3-ethyl-2-(1-piperazin-1-ylbutyl)quinazolin-4-one
CID 147757093
6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylquinazolin-4-one
CID 153574159

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one (CID 137100940) is 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one is CC1(C)CC[C@H](c2nc3ccc(Br)cc3c(=O)[nH]2)C1.
What is the InChIKey of 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one?
The InChIKey is XTTYFUSSOOMFAU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-15(2)6-5-9(8-15)13-17-12-4-3-10(16)7-11(12)14(19)18-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one?
6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one has a molecular weight of 321.22 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137100940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).