1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one

C20H22ClN5O — CID 171060958

IUPAC1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one
SMILESCN(C)c1nc(=O)n(-c2cccc(N3CCC(N)C3)c2)c2cc(Cl)ccc12
InChIInChI=1S/C20H22ClN5O/c1-24(2)19-17-7-6-13(21)10-18(17)26(20(27)23-19)16-5-3-4-15(11-16)25-9-8-14(22)12-25/h3-7,10-11,14H,8-9,12,22H2,1-2H3
InChIKeyZHNOISXEOLQINW-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.64
Rot. Bonds3

About 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one

1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one (PubChem CID 171060958) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one.

Molecular Properties

Compound Name1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one
PubChem CID171060958
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one
SMILESCN(C)c1nc(=O)n(-c2cccc(N3CCC(N)C3)c2)c2cc(Cl)ccc12
InChIInChI=1S/C20H22ClN5O/c1-24(2)19-17-7-6-13(21)10-18(17)26(20(27)23-19)16-5-3-4-15(11-16)25-9-8-14(22)12-25/h3-7,10-11,14H,8-9,12,22H2,1-2H3
InChIKeyZHNOISXEOLQINW-UHFFFAOYSA-N
XLogP2.64
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one?
The IUPAC name of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one (CID 171060958) is 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one.
What is the SMILES notation for 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one?
The canonical SMILES for 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one is CN(C)c1nc(=O)n(-c2cccc(N3CCC(N)C3)c2)c2cc(Cl)ccc12.
What is the InChIKey of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one?
The InChIKey is ZHNOISXEOLQINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-24(2)19-17-7-6-13(21)10-18(17)26(20(27)23-19)16-5-3-4-15(11-16)25-9-8-14(22)12-25/h3-7,10-11,14H,8-9,12,22H2,1-2H3.
What are the key properties of 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one?
1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one has a molecular weight of 383.88 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopyrrolidin-1-yl)phenyl]-7-chloro-4-(dimethylamino)quinazolin-2-one is sourced from PubChem (CID 171060958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).