4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine

C12H13FN4O — CID 114262867

IUPAC4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(F)cc(Nc2nc(N)ncc2C)c1
InChIInChI=1S/C12H13FN4O/c1-7-6-15-12(14)17-11(7)16-9-3-8(13)4-10(5-9)18-2/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKeyBJHDQPHKHVIHQW-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.26
Rot. Bonds3

About 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine

4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine (PubChem CID 114262867) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine
PubChem CID114262867
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(F)cc(Nc2nc(N)ncc2C)c1
InChIInChI=1S/C12H13FN4O/c1-7-6-15-12(14)17-11(7)16-9-3-8(13)4-10(5-9)18-2/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKeyBJHDQPHKHVIHQW-UHFFFAOYSA-N
XLogP2.26
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine (CID 114262867) is 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine is COc1cc(F)cc(Nc2nc(N)ncc2C)c1.
What is the InChIKey of 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is BJHDQPHKHVIHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-7-6-15-12(14)17-11(7)16-9-3-8(13)4-10(5-9)18-2/h3-6H,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine?
4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 248.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 114262867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).