1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone

C19H21N3O3 — CID 18629401

IUPAC1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
SMILESCOc1ccc(-n2c(C)c(C)c3c(C(C)=O)nc(C)nc32)c(OC)c1
InChIInChI=1S/C19H21N3O3/c1-10-11(2)22(15-8-7-14(24-5)9-16(15)25-6)19-17(10)18(12(3)23)20-13(4)21-19/h7-9H,1-6H3
InChIKeyPUJIUCZFCFZCGR-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.57
Rot. Bonds4

About 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone

1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone (PubChem CID 18629401) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
PubChem CID18629401
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
SMILESCOc1ccc(-n2c(C)c(C)c3c(C(C)=O)nc(C)nc32)c(OC)c1
InChIInChI=1S/C19H21N3O3/c1-10-11(2)22(15-8-7-14(24-5)9-16(15)25-6)19-17(10)18(12(3)23)20-13(4)21-19/h7-9H,1-6H3
InChIKeyPUJIUCZFCFZCGR-UHFFFAOYSA-N
XLogP3.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone (CID 18629401) is 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone is COc1ccc(-n2c(C)c(C)c3c(C(C)=O)nc(C)nc32)c(OC)c1.
What is the InChIKey of 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
The InChIKey is PUJIUCZFCFZCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-10-11(2)22(15-8-7-14(24-5)9-16(15)25-6)19-17(10)18(12(3)23)20-13(4)21-19/h7-9H,1-6H3.
What are the key properties of 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,4-dimethoxyphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 18629401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).