2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine

C21H17FN6O — CID 90314624

IUPAC2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1
InChIInChI=1S/C21H17FN6O/c1-12-8-19(23)28-21(27-12)29-18-5-3-2-4-16(18)13-6-7-15(17(22)9-13)14-10-25-20(24)26-11-14/h2-11H,1H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyQRTPZYPHQKDNCS-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine

2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine (PubChem CID 90314624) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine
PubChem CID90314624
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1
InChIInChI=1S/C21H17FN6O/c1-12-8-19(23)28-21(27-12)29-18-5-3-2-4-16(18)13-6-7-15(17(22)9-13)14-10-25-20(24)26-11-14/h2-11H,1H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyQRTPZYPHQKDNCS-UHFFFAOYSA-N
XLogP4.00
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine (CID 90314624) is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1.
What is the InChIKey of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine?
The InChIKey is QRTPZYPHQKDNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-12-8-19(23)28-21(27-12)29-18-5-3-2-4-16(18)13-6-7-15(17(22)9-13)14-10-25-20(24)26-11-14/h2-11H,1H3,(H2,23,27,28)(H2,24,25,26).
What are the key properties of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine?
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine has a molecular weight of 388.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 90314624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).