7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one

C21H19BrClN3O — CID 147482247

IUPAC7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one
SMILESCN(C)CCn1c(-c2ccc(Cl)cc2)nc2c(c1=O)-c1ccc(Br)cc1C2
InChIInChI=1S/C21H19BrClN3O/c1-25(2)9-10-26-20(13-3-6-16(23)7-4-13)24-18-12-14-11-15(22)5-8-17(14)19(18)21(26)27/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFDWQLPFPYVUKNA-UHFFFAOYSA-N
MW444.76 g/mol
LogP4.46
Rot. Bonds4

About 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one

7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one (PubChem CID 147482247) has the molecular formula C21H19BrClN3O and a molecular weight of 444.76 g/mol. Its IUPAC name is 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one
PubChem CID147482247
Molecular FormulaC21H19BrClN3O
Molecular Weight444.76 g/mol
Exact Mass443.04
IUPAC Name7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one
SMILESCN(C)CCn1c(-c2ccc(Cl)cc2)nc2c(c1=O)-c1ccc(Br)cc1C2
InChIInChI=1S/C21H19BrClN3O/c1-25(2)9-10-26-20(13-3-6-16(23)7-4-13)24-18-12-14-11-15(22)5-8-17(14)19(18)21(26)27/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFDWQLPFPYVUKNA-UHFFFAOYSA-N
XLogP4.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one (CID 147482247) is 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one is CN(C)CCn1c(-c2ccc(Cl)cc2)nc2c(c1=O)-c1ccc(Br)cc1C2.
What is the InChIKey of 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one?
The InChIKey is FDWQLPFPYVUKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O/c1-25(2)9-10-26-20(13-3-6-16(23)7-4-13)24-18-12-14-11-15(22)5-8-17(14)19(18)21(26)27/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one?
7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one has a molecular weight of 444.76 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-9H-indeno[2,1-d]pyrimidin-4-one is sourced from PubChem (CID 147482247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).