5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

C14H14F2N8 — CID 46175549

IUPAC5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCC(Nc1ncc(F)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H14F2N8/c1-8(12-17-3-9(15)4-18-12)21-14-19-5-10(16)13(23-14)22-11-6-24(2)7-20-11/h3-8H,1-2H3,(H2,19,21,22,23)
InChIKeyQJIFLKCFUXMBNZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.19
Rot. Bonds5

About 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 46175549) has the molecular formula C14H14F2N8 and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
PubChem CID46175549
Molecular FormulaC14H14F2N8
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCC(Nc1ncc(F)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H14F2N8/c1-8(12-17-3-9(15)4-18-12)21-14-19-5-10(16)13(23-14)22-11-6-24(2)7-20-11/h3-8H,1-2H3,(H2,19,21,22,23)
InChIKeyQJIFLKCFUXMBNZ-UHFFFAOYSA-N
XLogP2.19
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 46175549) is 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is CC(Nc1ncc(F)c(Nc2cn(C)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is QJIFLKCFUXMBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N8/c1-8(12-17-3-9(15)4-18-12)21-14-19-5-10(16)13(23-14)22-11-6-24(2)7-20-11/h3-8H,1-2H3,(H2,19,21,22,23).
What are the key properties of 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 332.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46175549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).