2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile

C17H13FN4O — CID 164622796

IUPAC2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(F)cc1)CCC3
InChIInChI=1S/C17H13FN4O/c1-10-20-15-13(9-19)14-3-2-8-21(14)16(15)17(23)22(10)12-6-4-11(18)5-7-12/h4-7H,2-3,8H2,1H3
InChIKeyWQZXRVRRWFCJEA-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.45
Rot. Bonds1

About 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile

2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (PubChem CID 164622796) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
PubChem CID164622796
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(F)cc1)CCC3
InChIInChI=1S/C17H13FN4O/c1-10-20-15-13(9-19)14-3-2-8-21(14)16(15)17(23)22(10)12-6-4-11(18)5-7-12/h4-7H,2-3,8H2,1H3
InChIKeyWQZXRVRRWFCJEA-UHFFFAOYSA-N
XLogP2.45
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.45
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
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749905
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
N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
CID 164617067
2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164618573

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (CID 164622796) is 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is Cc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(F)cc1)CCC3.
What is the InChIKey of 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The InChIKey is WQZXRVRRWFCJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-10-20-15-13(9-19)14-3-2-8-21(14)16(15)17(23)22(10)12-6-4-11(18)5-7-12/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 164622796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).