3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C18H15BrN4O — CID 164625936

IUPAC3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(Br)cc1)CCCC3
InChIInChI=1S/C18H15BrN4O/c1-11-21-16-14(10-20)15-4-2-3-9-22(15)17(16)18(24)23(11)13-7-5-12(19)6-8-13/h5-8H,2-4,9H2,1H3
InChIKeyIRSQGLCQBNKHNZ-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.47
Rot. Bonds1

About 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 164625936) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID164625936
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(Br)cc1)CCCC3
InChIInChI=1S/C18H15BrN4O/c1-11-21-16-14(10-20)15-4-2-3-9-22(15)17(16)18(24)23(11)13-7-5-12(19)6-8-13/h5-8H,2-4,9H2,1H3
InChIKeyIRSQGLCQBNKHNZ-UHFFFAOYSA-N
XLogP3.47
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749909
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenyl-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2836475
N-(4-bromophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155527652
1-cyano-N-phenyl-2-(propylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 155553481
N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155569262
3-(4-Chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164609041
3-(4-Bromophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164615392
2-Methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164622485
2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164622796
3-(4-Chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164625631

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 164625936) is 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is Cc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(Br)cc1)CCCC3.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is IRSQGLCQBNKHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-11-21-16-14(10-20)15-4-2-3-9-22(15)17(16)18(24)23(11)13-7-5-12(19)6-8-13/h5-8H,2-4,9H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 383.25 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 164625936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).