4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

C14H10Cl2FN3O — CID 54584505

IUPAC4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(-c2nc(C)nc3[nH]cc(F)c23)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2FN3O/c1-6-19-13(12-10(17)5-18-14(12)20-6)7-3-11(21-2)9(16)4-8(7)15/h3-5H,1-2H3,(H,18,19,20)
InChIKeyHZSHCNIPKGQMCM-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.39
Rot. Bonds2

About 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 54584505) has the molecular formula C14H10Cl2FN3O and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID54584505
Molecular FormulaC14H10Cl2FN3O
Molecular Weight326.16 g/mol
Exact Mass325.02
IUPAC Name4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(-c2nc(C)nc3[nH]cc(F)c23)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2FN3O/c1-6-19-13(12-10(17)5-18-14(12)20-6)7-3-11(21-2)9(16)4-8(7)15/h3-5H,1-2H3,(H,18,19,20)
InChIKeyHZSHCNIPKGQMCM-UHFFFAOYSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 54584505) is 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2nc(C)nc3[nH]cc(F)c23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is HZSHCNIPKGQMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3O/c1-6-19-13(12-10(17)5-18-14(12)20-6)7-3-11(21-2)9(16)4-8(7)15/h3-5H,1-2H3,(H,18,19,20).
What are the key properties of 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 326.16 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 54584505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).