3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C22H22ClN5O3 — CID 123897363

IUPAC3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(CNCNc3ccc(Cl)cc3)cc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C22H22ClN5O3/c1-13-26-18-7-2-14(11-24-12-25-16-5-3-15(23)4-6-16)10-17(18)22(31)28(13)19-8-9-20(29)27-21(19)30/h2-7,10,19,24-25H,8-9,11-12H2,1H3,(H,27,29,30)
InChIKeyICPZXEHHLYHTFI-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.50
Rot. Bonds6

About 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 123897363) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID123897363
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(CNCNc3ccc(Cl)cc3)cc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C22H22ClN5O3/c1-13-26-18-7-2-14(11-24-12-25-16-5-3-15(23)4-6-16)10-17(18)22(31)28(13)19-8-9-20(29)27-21(19)30/h2-7,10,19,24-25H,8-9,11-12H2,1H3,(H,27,29,30)
InChIKeyICPZXEHHLYHTFI-UHFFFAOYSA-N
XLogP2.50
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-N-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 86343768
2-(4-chlorophenyl)-N-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 86343767
3-[6-[[[2-(4-chlorophenyl)-1-hydroxyethyl]amino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 129120524
2-(4-chlorophenyl)-N-[[3-(2,7-dioxoazepan-3-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 166818510
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
3-(7-chloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235872
2-(4-chlorophenyl)-N-[[3-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 86342620
3-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235686
3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione
CID 166818482
3-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 167418527
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
N-[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]heptanamide
CID 123383875

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 123897363) is 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2ccc(CNCNc3ccc(Cl)cc3)cc2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is ICPZXEHHLYHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-13-26-18-7-2-14(11-24-12-25-16-5-3-15(23)4-6-16)10-17(18)22(31)28(13)19-8-9-20(29)27-21(19)30/h2-7,10,19,24-25H,8-9,11-12H2,1H3,(H,27,29,30).
What are the key properties of 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 439.90 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(4-chloroanilino)methylamino]methyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 123897363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).