4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine

C20H25Cl2FN2O — CID 19850590

IUPAC4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1c(Cl)nc(-c2ccc(OC)c(F)c2)nc1Cl
InChIInChI=1S/C20H25Cl2FN2O/c1-3-4-5-6-7-8-9-10-15-18(21)24-20(25-19(15)22)14-11-12-17(26-2)16(23)13-14/h11-13H,3-10H2,1-2H3
InChIKeyIHIUODYOWYPKFV-UHFFFAOYSA-N
MW399.34 g/mol
LogP6.89
Rot. Bonds10

About 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine

4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine (PubChem CID 19850590) has the molecular formula C20H25Cl2FN2O and a molecular weight of 399.34 g/mol. Its IUPAC name is 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine
PubChem CID19850590
Molecular FormulaC20H25Cl2FN2O
Molecular Weight399.34 g/mol
Exact Mass398.13
IUPAC Name4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1c(Cl)nc(-c2ccc(OC)c(F)c2)nc1Cl
InChIInChI=1S/C20H25Cl2FN2O/c1-3-4-5-6-7-8-9-10-15-18(21)24-20(25-19(15)22)14-11-12-17(26-2)16(23)13-14/h11-13H,3-10H2,1-2H3
InChIKeyIHIUODYOWYPKFV-UHFFFAOYSA-N
XLogP6.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine (CID 19850590) is 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine is CCCCCCCCCc1c(Cl)nc(-c2ccc(OC)c(F)c2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine?
The InChIKey is IHIUODYOWYPKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2FN2O/c1-3-4-5-6-7-8-9-10-15-18(21)24-20(25-19(15)22)14-11-12-17(26-2)16(23)13-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine?
4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine has a molecular weight of 399.34 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine is sourced from PubChem (CID 19850590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).