3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one

C20H21Cl2N5O — CID 70341723

IUPAC3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one
SMILESNc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C20H21Cl2N5O/c21-13-8-15-18(16(22)9-13)25-20(26-7-3-5-14(23)11-26)27(19(15)28)10-12-4-1-2-6-17(12)24/h1-2,4,6,8-9,14H,3,5,7,10-11,23-24H2/t14-/m1/s1
InChIKeyQSIQEIPNKCLLHR-CQSZACIVSA-N
MW418.33 g/mol
LogP3.26
Rot. Bonds3

About 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one

3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one (PubChem CID 70341723) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one
PubChem CID70341723
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC Name3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one
SMILESNc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C20H21Cl2N5O/c21-13-8-15-18(16(22)9-13)25-20(26-7-3-5-14(23)11-26)27(19(15)28)10-12-4-1-2-6-17(12)24/h1-2,4,6,8-9,14H,3,5,7,10-11,23-24H2/t14-/m1/s1
InChIKeyQSIQEIPNKCLLHR-CQSZACIVSA-N
XLogP3.26
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one with MolForge

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Related Compounds

2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 89232027
2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 57425454
2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 163535688
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
2-(3-aminopiperidin-1-yl)-3-[(2-chlorophenyl)methyl]-5,6-dimethyl-7-pent-1-enylimidazo[4,5-c]pyridin-4-one
CID 143054314
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one (CID 70341723) is 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one is Nc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one?
The InChIKey is QSIQEIPNKCLLHR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21Cl2N5O/c21-13-8-15-18(16(22)9-13)25-20(26-7-3-5-14(23)11-26)27(19(15)28)10-12-4-1-2-6-17(12)24/h1-2,4,6,8-9,14H,3,5,7,10-11,23-24H2/t14-/m1/s1.
What are the key properties of 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one?
3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one has a molecular weight of 418.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one is sourced from PubChem (CID 70341723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).