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

C17H14N4O2 — CID 164627799

IUPAC2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESCOc1ccc(-n2cnc3c(C#N)c4n(c3c2=O)CCC4)cc1
InChIInChI=1S/C17H14N4O2/c1-23-12-6-4-11(5-7-12)21-10-19-15-13(9-18)14-3-2-8-20(14)16(15)17(21)22/h4-7,10H,2-3,8H2,1H3
InChIKeyIHCRDCXIQLUCJY-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.01
Rot. Bonds2

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

2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (PubChem CID 164627799) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
PubChem CID164627799
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESCOc1ccc(-n2cnc3c(C#N)c4n(c3c2=O)CCC4)cc1
InChIInChI=1S/C17H14N4O2/c1-23-12-6-4-11(5-7-12)21-10-19-15-13(9-18)14-3-2-8-20(14)16(15)17(21)22/h4-7,10H,2-3,8H2,1H3
InChIKeyIHCRDCXIQLUCJY-UHFFFAOYSA-N
XLogP2.01
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (CID 164627799) is 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is COc1ccc(-n2cnc3c(C#N)c4n(c3c2=O)CCC4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The InChIKey is IHCRDCXIQLUCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-12-6-4-11(5-7-12)21-10-19-15-13(9-18)14-3-2-8-20(14)16(15)17(21)22/h4-7,10H,2-3,8H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 164627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).