6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one

C18H19ClN4O — CID 135812515

IUPAC6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCn1cccc1C1CCCN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O/c1-22-8-2-4-15(22)16-5-3-9-23(16)11-17-20-14-7-6-12(19)10-13(14)18(24)21-17/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,20,21,24)
InChIKeyKEEBWNZEZCEEBB-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.25
Rot. Bonds3

About 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one

6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135812515) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135812515
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCn1cccc1C1CCCN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O/c1-22-8-2-4-15(22)16-5-3-9-23(16)11-17-20-14-7-6-12(19)10-13(14)18(24)21-17/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,20,21,24)
InChIKeyKEEBWNZEZCEEBB-UHFFFAOYSA-N
XLogP3.25
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (CID 135812515) is 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is Cn1cccc1C1CCCN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is KEEBWNZEZCEEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-22-8-2-4-15(22)16-5-3-9-23(16)11-17-20-14-7-6-12(19)10-13(14)18(24)21-17/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,20,21,24).
What are the key properties of 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 342.83 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135812515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).