(2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C18H22F4N4O — CID 135282515

IUPAC(2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)n2)nc1C(F)F
InChIInChI=1S/C18H22F4N4O/c1-10(2)8-18(3,23)9-27-13-5-4-11(25-14(13)15(19)20)12-6-7-24-17(26-12)16(21)22/h4-7,10,15-16H,8-9,23H2,1-3H3/t18-/m0/s1
InChIKeyDOIVBOYNRGAHPO-SFHVURJKSA-N
MW386.39 g/mol
LogP4.56
Rot. Bonds8

About (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 135282515) has the molecular formula C18H22F4N4O and a molecular weight of 386.39 g/mol. Its IUPAC name is (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID135282515
Molecular FormulaC18H22F4N4O
Molecular Weight386.39 g/mol
Exact Mass386.17
IUPAC Name(2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)n2)nc1C(F)F
InChIInChI=1S/C18H22F4N4O/c1-10(2)8-18(3,23)9-27-13-5-4-11(25-14(13)15(19)20)12-6-7-24-17(26-12)16(21)22/h4-7,10,15-16H,8-9,23H2,1-3H3/t18-/m0/s1
InChIKeyDOIVBOYNRGAHPO-SFHVURJKSA-N
XLogP4.56
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 135282515) is (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)n2)nc1C(F)F.
What is the InChIKey of (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is DOIVBOYNRGAHPO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22F4N4O/c1-10(2)8-18(3,23)9-27-13-5-4-11(25-14(13)15(19)20)12-6-7-24-17(26-12)16(21)22/h4-7,10,15-16H,8-9,23H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 386.39 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)pyrimidin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135282515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).