2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C17H17N3O3 — CID 8955217

IUPAC2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCOc1ccc(C)cc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2
InChIInChI=1S/C17H17N3O3/c1-11-5-6-15(23-2)12(8-11)10-20-16(21)13(9-18)14-4-3-7-19(14)17(20)22/h5-6,8H,3-4,7,10H2,1-2H3
InChIKeyYYEUQDJKQBUBTK-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.19
Rot. Bonds3

About 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 8955217) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID8955217
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCOc1ccc(C)cc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2
InChIInChI=1S/C17H17N3O3/c1-11-5-6-15(23-2)12(8-11)10-20-16(21)13(9-18)14-4-3-7-19(14)17(20)22/h5-6,8H,3-4,7,10H2,1-2H3
InChIKeyYYEUQDJKQBUBTK-UHFFFAOYSA-N
XLogP1.19
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8955231
1-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidin-2-one
CID 82129052
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24654115
2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 8981978
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 8981938
2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 8981738
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60673434
2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24665010
2-[(2-methoxy-5-methylphenyl)methyl]thiazinane 1,1-dioxide
CID 82134338
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 8023194
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 8981652
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 8955217) is 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is COc1ccc(C)cc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is YYEUQDJKQBUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-5-6-15(23-2)12(8-11)10-20-16(21)13(9-18)14-4-3-7-19(14)17(20)22/h5-6,8H,3-4,7,10H2,1-2H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 8955217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).