2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile

C18H13BrN4O2 — CID 659700

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2
InChIInChI=1S/C18H13BrN4O2/c19-12-5-3-11(4-6-12)15(24)9-22-10-21-17-14(8-20)23-7-1-2-13(23)16(17)18(22)25/h3-6,10H,1-2,7,9H2
InChIKeyPDZZVJDYPLUTHA-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.66
Rot. Bonds3

About 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile

2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile (PubChem CID 659700) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
PubChem CID659700
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2
InChIInChI=1S/C18H13BrN4O2/c19-12-5-3-11(4-6-12)15(24)9-22-10-21-17-14(8-20)23-7-1-2-13(23)16(17)18(22)25/h3-6,10H,1-2,7,9H2
InChIKeyPDZZVJDYPLUTHA-UHFFFAOYSA-N
XLogP2.66
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenyl-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2836475
3-(4-Bromophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164615392
2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164618573
2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 750242
3-[2-(4-Bromophenyl)-2-oxoethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 1882779
N'-[5-(4-bromobenzoyl)-7-cyano-2,3-dihydro-1H-pyrrolizin-6-yl]-N,N-dimethylimidoformamide
CID 2834658
3-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
CID 1377892
N'-[7-cyano-5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizin-6-yl]-N,N-dimethylimidoformamide
CID 2834657
N-benzyl-5-cyano-6-{[(dimethylamino)methylene]amino}-2,3-dihydro-1H-pyrrolizine-7-carboxamide
CID 5347115
2-(2-hydroxyimino-2-phenylethyl)-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
CID 6326586
3-[2-(hydroxyimino)-2-phenylethyl]-4-oxo-4,5,6,7-tetrahydro-3H-pyrimido[5,4-a]pyrrolizine-9-carbonitrile
CID 5346941
N'-(1-benzoyl-3-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-N,N-dimethylmethanimidamide
CID 23906932

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile (CID 659700) is 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile is N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
The InChIKey is PDZZVJDYPLUTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c19-12-5-3-11(4-6-12)15(24)9-22-10-21-17-14(8-20)23-7-1-2-13(23)16(17)18(22)25/h3-6,10H,1-2,7,9H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile?
2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile has a molecular weight of 397.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 659700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).