5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C16H16F3N3O2 — CID 164638708

IUPAC5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(-c2cccc(CO[C@H]3CCOC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)14-13(7-21-15(20)22-14)11-3-1-2-10(6-11)8-24-12-4-5-23-9-12/h1-3,6-7,12H,4-5,8-9H2,(H2,20,21,22)/t12-/m0/s1
InChIKeyZRNIKKULXZEIBZ-LBPRGKRZSA-N
MW339.32 g/mol
LogP3.05
Rot. Bonds4

About 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164638708) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164638708
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(-c2cccc(CO[C@H]3CCOC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)14-13(7-21-15(20)22-14)11-3-1-2-10(6-11)8-24-12-4-5-23-9-12/h1-3,6-7,12H,4-5,8-9H2,(H2,20,21,22)/t12-/m0/s1
InChIKeyZRNIKKULXZEIBZ-LBPRGKRZSA-N
XLogP3.05
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 164638708) is 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Nc1ncc(-c2cccc(CO[C@H]3CCOC3)c2)c(C(F)(F)F)n1.
What is the InChIKey of 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZRNIKKULXZEIBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)14-13(7-21-15(20)22-14)11-3-1-2-10(6-11)8-24-12-4-5-23-9-12/h1-3,6-7,12H,4-5,8-9H2,(H2,20,21,22)/t12-/m0/s1.
What are the key properties of 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 339.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164638708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).