2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile

C16H11FN4O2 — CID 164624341

IUPAC2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c13)CCC2
InChIInChI=1S/C16H11FN4O2/c17-9-3-5-10(6-4-9)21-15(22)14-13(19-16(21)23)11(8-18)12-2-1-7-20(12)14/h3-6H,1-2,7H2,(H,19,23)
InChIKeyPXHQJJRRTHFTPI-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.44
Rot. Bonds1

About 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile

2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile (PubChem CID 164624341) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile
PubChem CID164624341
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c13)CCC2
InChIInChI=1S/C16H11FN4O2/c17-9-3-5-10(6-4-9)21-15(22)14-13(19-16(21)23)11(8-18)12-2-1-7-20(12)14/h3-6H,1-2,7H2,(H,19,23)
InChIKeyPXHQJJRRTHFTPI-UHFFFAOYSA-N
XLogP1.44
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 12267225
6-Phenyl-3-propyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9970296
1,3-Dimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9993865
6-Phenyl-1,3-dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9995603
5-Methyl-6-phenyl-1,3-dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10019225
1,3,5-Trimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10266501
3-Methyl-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10421804
6-(4-aminophenyl)-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 11313397
6-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71563048
1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71563050
4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile
CID 71563297
1-cyano-N-phenyl-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137652097

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile (CID 164624341) is 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile is N#Cc1c2n(c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c13)CCC2.
What is the InChIKey of 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The InChIKey is PXHQJJRRTHFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2/c17-9-3-5-10(6-4-9)21-15(22)14-13(19-16(21)23)11(8-18)12-2-1-7-20(12)14/h3-6H,1-2,7H2,(H,19,23).
What are the key properties of 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile?
2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile has a molecular weight of 310.29 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1,3-dioxo-4,6,7,8-tetrahydropyrimido[4,5-b]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 164624341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).