4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine

C12H9ClF2N2 — CID 87167392

IUPAC4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine
SMILESCc1ncnc(Cl)c1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H9ClF2N2/c1-7-9(12(13)17-6-16-7)4-8-2-3-10(14)11(15)5-8/h2-3,5-6H,4H2,1H3
InChIKeyHXGOUZWQSLFKGT-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.31
Rot. Bonds2

About 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine

4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine (PubChem CID 87167392) has the molecular formula C12H9ClF2N2 and a molecular weight of 254.67 g/mol. Its IUPAC name is 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine
PubChem CID87167392
Molecular FormulaC12H9ClF2N2
Molecular Weight254.67 g/mol
Exact Mass254.04
IUPAC Name4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine
SMILESCc1ncnc(Cl)c1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H9ClF2N2/c1-7-9(12(13)17-6-16-7)4-8-2-3-10(14)11(15)5-8/h2-3,5-6H,4H2,1H3
InChIKeyHXGOUZWQSLFKGT-UHFFFAOYSA-N
XLogP3.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine?
The IUPAC name of 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine (CID 87167392) is 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine?
The canonical SMILES for 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine is Cc1ncnc(Cl)c1Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine?
The InChIKey is HXGOUZWQSLFKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2/c1-7-9(12(13)17-6-16-7)4-8-2-3-10(14)11(15)5-8/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine?
4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine has a molecular weight of 254.67 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine is sourced from PubChem (CID 87167392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).