3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one

C19H17ClN4O — CID 70868984

IUPAC3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one
SMILESCN(C)c1cccc2c1c1ncn(-c3ccc(Cl)cc3)c(=O)c1n2C
InChIInChI=1S/C19H17ClN4O/c1-22(2)14-5-4-6-15-16(14)17-18(23(15)3)19(25)24(11-21-17)13-9-7-12(20)8-10-13/h4-11H,1-3H3
InChIKeyWJTDYSRUXUMKLT-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.60
Rot. Bonds2

About 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one

3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one (PubChem CID 70868984) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one
PubChem CID70868984
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one
SMILESCN(C)c1cccc2c1c1ncn(-c3ccc(Cl)cc3)c(=O)c1n2C
InChIInChI=1S/C19H17ClN4O/c1-22(2)14-5-4-6-15-16(14)17-18(23(15)3)19(25)24(11-21-17)13-9-7-12(20)8-10-13/h4-11H,1-3H3
InChIKeyWJTDYSRUXUMKLT-UHFFFAOYSA-N
XLogP3.60
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
CID 143488222
5-(4-chlorocyclohexa-1,5-dien-1-yl)-13-(dimethylamino)-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048640
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999115
3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 7719422
5-(dimethylamino)-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 140995435
13-amino-5-(4-chlorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886138
3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 143487549
(6E,7E)-3-(4-chlorophenyl)-7-[1-(dimethylamino)prop-2-enylidene]-6-ethylidenethieno[3,2-d]pyrimidin-4-one
CID 143487518
3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164609041
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
CID 137254763
8-methyl-3-(4-methylphenyl)quinazolin-4-one
CID 155535290

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one (CID 70868984) is 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one is CN(C)c1cccc2c1c1ncn(-c3ccc(Cl)cc3)c(=O)c1n2C.
What is the InChIKey of 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one?
The InChIKey is WJTDYSRUXUMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-22(2)14-5-4-6-15-16(14)17-18(23(15)3)19(25)24(11-21-17)13-9-7-12(20)8-10-13/h4-11H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one?
3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one has a molecular weight of 352.83 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 70868984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).