5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine

C18H17FN4 — CID 802952

IUPAC5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C18H17FN4/c1-12-5-3-7-14(9-12)21-17-16(19)11-20-18(23-17)22-15-8-4-6-13(2)10-15/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyQLWNEJVSSURHRR-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.72
Rot. Bonds4

About 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine

5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 802952) has the molecular formula C18H17FN4 and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine
PubChem CID802952
Molecular FormulaC18H17FN4
Molecular Weight308.36 g/mol
Exact Mass308.14
IUPAC Name5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C18H17FN4/c1-12-5-3-7-14(9-12)21-17-16(19)11-20-18(23-17)22-15-8-4-6-13(2)10-15/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyQLWNEJVSSURHRR-UHFFFAOYSA-N
XLogP4.72
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine (CID 802952) is 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine is Cc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1.
What is the InChIKey of 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QLWNEJVSSURHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4/c1-12-5-3-7-14(9-12)21-17-16(19)11-20-18(23-17)22-15-8-4-6-13(2)10-15/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine?
5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 308.36 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N,4-N-bis(3-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 802952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).