N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C22H21F3N4O2 — CID 118092742

IUPACN-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCOCC3)nc2)c1
InChIInChI=1S/C22H21F3N4O2/c1-14-10-16(15-2-3-20(27-13-15)31-18-5-8-30-9-6-18)12-17(11-14)28-21-26-7-4-19(29-21)22(23,24)25/h2-4,7,10-13,18H,5-6,8-9H2,1H3,(H,26,28,29)
InChIKeyZKNGVKRRNADBNZ-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.17
Rot. Bonds5

About N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118092742) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118092742
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCOCC3)nc2)c1
InChIInChI=1S/C22H21F3N4O2/c1-14-10-16(15-2-3-20(27-13-15)31-18-5-8-30-9-6-18)12-17(11-14)28-21-26-7-4-19(29-21)22(23,24)25/h2-4,7,10-13,18H,5-6,8-9H2,1H3,(H,26,28,29)
InChIKeyZKNGVKRRNADBNZ-UHFFFAOYSA-N
XLogP5.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 118092742) is N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCOCC3)nc2)c1.
What is the InChIKey of N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZKNGVKRRNADBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14-10-16(15-2-3-20(27-13-15)31-18-5-8-30-9-6-18)12-17(11-14)28-21-26-7-4-19(29-21)22(23,24)25/h2-4,7,10-13,18H,5-6,8-9H2,1H3,(H,26,28,29).
What are the key properties of N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 430.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118092742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).