6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H18FN5O2 — CID 176792266

IUPAC6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(=O)n(CF)c(C)nc32)c1C
InChIInChI=1S/C18H18FN5O2/c1-9-5-6-13(26-4)10(2)15(9)24-16(21)12(7-20)14-17(24)22-11(3)23(8-19)18(14)25/h5-6H,8,21H2,1-4H3
InChIKeyUJWAFXYJVLUBPT-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.50
Rot. Bonds3

About 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile

6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 176792266) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID176792266
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(=O)n(CF)c(C)nc32)c1C
InChIInChI=1S/C18H18FN5O2/c1-9-5-6-13(26-4)10(2)15(9)24-16(21)12(7-20)14-17(24)22-11(3)23(8-19)18(14)25/h5-6H,8,21H2,1-4H3
InChIKeyUJWAFXYJVLUBPT-UHFFFAOYSA-N
XLogP2.50
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 176792266) is 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3c(=O)n(CF)c(C)nc32)c1C.
What is the InChIKey of 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is UJWAFXYJVLUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-9-5-6-13(26-4)10(2)15(9)24-16(21)12(7-20)14-17(24)22-11(3)23(8-19)18(14)25/h5-6H,8,21H2,1-4H3.
What are the key properties of 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 355.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(fluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 176792266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).