1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

C16H13Cl2N3O2 — CID 54584504

IUPAC1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
SMILESCOc1cc(-c2nc(C)nc3[nH]cc(C(C)=O)c23)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N3O2/c1-7(22)10-6-19-16-14(10)15(20-8(2)21-16)9-4-13(23-3)12(18)5-11(9)17/h4-6H,1-3H3,(H,19,20,21)
InChIKeyHRVAEDMCCCBEQB-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.45
Rot. Bonds3

About 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (PubChem CID 54584504) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
PubChem CID54584504
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
SMILESCOc1cc(-c2nc(C)nc3[nH]cc(C(C)=O)c23)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N3O2/c1-7(22)10-6-19-16-14(10)15(20-8(2)21-16)9-4-13(23-3)12(18)5-11(9)17/h4-6H,1-3H3,(H,19,20,21)
InChIKeyHRVAEDMCCCBEQB-UHFFFAOYSA-N
XLogP4.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (CID 54584504) is 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is COc1cc(-c2nc(C)nc3[nH]cc(C(C)=O)c23)c(Cl)cc1Cl.
What is the InChIKey of 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The InChIKey is HRVAEDMCCCBEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-7(22)10-6-19-16-14(10)15(20-8(2)21-16)9-4-13(23-3)12(18)5-11(9)17/h4-6H,1-3H3,(H,19,20,21).
What are the key properties of 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone has a molecular weight of 350.21 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 54584504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).