2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one

C28H30BrClN4O — CID 59205671

IUPAC2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one
SMILESCCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)Cc1ccc(Br)cc1
InChIInChI=1S/C28H30BrClN4O/c1-2-26(33(16-6-15-31)18-21-9-11-22(29)12-10-21)27-32-25-17-23(30)13-14-24(25)28(35)34(27)19-20-7-4-3-5-8-20/h3-5,7-14,17,26H,2,6,15-16,18-19,31H2,1H3
InChIKeyVMSBLJRVORSYQM-UHFFFAOYSA-N
MW553.93 g/mol
LogP6.16
Rot. Bonds10

About 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one

2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one (PubChem CID 59205671) has the molecular formula C28H30BrClN4O and a molecular weight of 553.93 g/mol. Its IUPAC name is 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one
PubChem CID59205671
Molecular FormulaC28H30BrClN4O
Molecular Weight553.93 g/mol
Exact Mass552.13
IUPAC Name2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one
SMILESCCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)Cc1ccc(Br)cc1
InChIInChI=1S/C28H30BrClN4O/c1-2-26(33(16-6-15-31)18-21-9-11-22(29)12-10-21)27-32-25-17-23(30)13-14-24(25)28(35)34(27)19-20-7-4-3-5-8-20/h3-5,7-14,17,26H,2,6,15-16,18-19,31H2,1H3
InChIKeyVMSBLJRVORSYQM-UHFFFAOYSA-N
XLogP6.16
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.93
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea
CID 42713065
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327
3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
CID 20785808
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 143056318
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,4-dichlorobenzamide
CID 54757841
5-[1-[2-aminoethyl-[(4-fluorophenyl)methyl]amino]propyl]-6-benzyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10195168
tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate
CID 69475326
2-[1-[2-aminoethyl-[(6-methoxy-3-pyridinyl)methyl]amino]propyl]-3-benzylfuro[2,3-d]pyrimidin-4-one
CID 10310448

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one?
The IUPAC name of 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one (CID 59205671) is 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one.
What is the SMILES notation for 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one?
The canonical SMILES for 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one is CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one?
The InChIKey is VMSBLJRVORSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN4O/c1-2-26(33(16-6-15-31)18-21-9-11-22(29)12-10-21)27-32-25-17-23(30)13-14-24(25)28(35)34(27)19-20-7-4-3-5-8-20/h3-5,7-14,17,26H,2,6,15-16,18-19,31H2,1H3.
What are the key properties of 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one?
2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one has a molecular weight of 553.93 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one is sourced from PubChem (CID 59205671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).