5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine

C18H18F2N6O2 — CID 58757235

IUPAC5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F
InChIInChI=1S/C18H18F2N6O2/c1-27-15-13(19)9-23-17(25-15)21-7-11-3-5-12(6-4-11)8-22-18-24-10-14(20)16(26-18)28-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyDDBWDRLKMVNSDA-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.79
Rot. Bonds8

About 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine

5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine (PubChem CID 58757235) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine
PubChem CID58757235
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F
InChIInChI=1S/C18H18F2N6O2/c1-27-15-13(19)9-23-17(25-15)21-7-11-3-5-12(6-4-11)8-22-18-24-10-14(20)16(26-18)28-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyDDBWDRLKMVNSDA-UHFFFAOYSA-N
XLogP2.79
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine (CID 58757235) is 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine is COc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F.
What is the InChIKey of 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine?
The InChIKey is DDBWDRLKMVNSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-27-15-13(19)9-23-17(25-15)21-7-11-3-5-12(6-4-11)8-22-18-24-10-14(20)16(26-18)28-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine?
5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine has a molecular weight of 388.38 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[4-[[(5-fluoro-4-methoxypyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 58757235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).