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

C18H16N4O2 — CID 164624746

IUPAC2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESCOc1ccc(-n2c(C)nc3c(C#N)c4n(c3c2=O)CCC4)cc1
InChIInChI=1S/C18H16N4O2/c1-11-20-16-14(10-19)15-4-3-9-21(15)17(16)18(23)22(11)12-5-7-13(24-2)8-6-12/h5-8H,3-4,9H2,1-2H3
InChIKeyWNYLHHQTAQFCEV-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.32
Rot. Bonds2

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

2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (PubChem CID 164624746) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
PubChem CID164624746
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
SMILESCOc1ccc(-n2c(C)nc3c(C#N)c4n(c3c2=O)CCC4)cc1
InChIInChI=1S/C18H16N4O2/c1-11-20-16-14(10-19)15-4-3-9-21(15)17(16)18(23)22(11)12-5-7-13(24-2)8-6-12/h5-8H,3-4,9H2,1-2H3
InChIKeyWNYLHHQTAQFCEV-UHFFFAOYSA-N
XLogP2.32
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile (CID 164624746) is 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is COc1ccc(-n2c(C)nc3c(C#N)c4n(c3c2=O)CCC4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
The InChIKey is WNYLHHQTAQFCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11-20-16-14(10-19)15-4-3-9-21(15)17(16)18(23)22(11)12-5-7-13(24-2)8-6-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile?
2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile is sourced from PubChem (CID 164624746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).