2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile

C16H11FN4O — CID 164618573

IUPAC2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccc(F)cc4)cnc13)CCC2
InChIInChI=1S/C16H11FN4O/c17-10-3-5-11(6-4-10)21-9-19-14-12(8-18)13-2-1-7-20(13)15(14)16(21)22/h3-6,9H,1-2,7H2
InChIKeyBIYMCOFAFOAVAG-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.14
Rot. Bonds1

About 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile

2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (PubChem CID 164618573) has the molecular formula C16H11FN4O and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
PubChem CID164618573
Molecular FormulaC16H11FN4O
Molecular Weight294.29 g/mol
Exact Mass294.09
IUPAC Name2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccc(F)cc4)cnc13)CCC2
InChIInChI=1S/C16H11FN4O/c17-10-3-5-11(6-4-10)21-9-19-14-12(8-18)13-2-1-7-20(13)15(14)16(21)22/h3-6,9H,1-2,7H2
InChIKeyBIYMCOFAFOAVAG-UHFFFAOYSA-N
XLogP2.14
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Fluoro-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1868403
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
6-methyl-4-oxo-5-phenyl-3-(pyridin-2-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 947944
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
1H-Pyrimido(5,4-a)pyrrolizin-4(5H)-one, 6,7-dihydro-9-benzoyl-
CID 135463984
2-amino-5-[(4-fluorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749907
1-cyano-N-phenyl-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137652097
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-(4-methylphenyl)-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155564403
4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile
CID 164608771
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (CID 164618573) is 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is N#Cc1c2n(c3c(=O)n(-c4ccc(F)cc4)cnc13)CCC2.
What is the InChIKey of 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The InChIKey is BIYMCOFAFOAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O/c17-10-3-5-11(6-4-10)21-9-19-14-12(8-18)13-2-1-7-20(13)15(14)16(21)22/h3-6,9H,1-2,7H2.
What are the key properties of 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile has a molecular weight of 294.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 164618573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).