4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine

C13H11Cl2FN2O3 — CID 80550935

IUPAC4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2nc(Cl)c(F)c(Cl)n2)c(OC)c1OC
InChIInChI=1S/C13H11Cl2FN2O3/c1-19-7-5-4-6(9(20-2)10(7)21-3)13-17-11(14)8(16)12(15)18-13/h4-5H,1-3H3
InChIKeyDCOYIJBCVYBRFU-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.62
Rot. Bonds4

About 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine

4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine (PubChem CID 80550935) has the molecular formula C13H11Cl2FN2O3 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine
PubChem CID80550935
Molecular FormulaC13H11Cl2FN2O3
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2nc(Cl)c(F)c(Cl)n2)c(OC)c1OC
InChIInChI=1S/C13H11Cl2FN2O3/c1-19-7-5-4-6(9(20-2)10(7)21-3)13-17-11(14)8(16)12(15)18-13/h4-5H,1-3H3
InChIKeyDCOYIJBCVYBRFU-UHFFFAOYSA-N
XLogP3.62
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine (CID 80550935) is 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine is COc1ccc(-c2nc(Cl)c(F)c(Cl)n2)c(OC)c1OC.
What is the InChIKey of 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine?
The InChIKey is DCOYIJBCVYBRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O3/c1-19-7-5-4-6(9(20-2)10(7)21-3)13-17-11(14)8(16)12(15)18-13/h4-5H,1-3H3.
What are the key properties of 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine?
4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine has a molecular weight of 333.15 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine is sourced from PubChem (CID 80550935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).