(3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol

C10H14F4N4O — CID 169102816

IUPAC(3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol
SMILESCC(C)(O)[C@@H](F)CNc1nc(N)ncc1C(F)(F)F
InChIInChI=1S/C10H14F4N4O/c1-9(2,19)6(11)4-16-7-5(10(12,13)14)3-17-8(15)18-7/h3,6,19H,4H2,1-2H3,(H3,15,16,17,18)/t6-/m0/s1
InChIKeyBBBMFOFVXLUGFM-LURJTMIESA-N
MW282.24 g/mol
LogP1.60
Rot. Bonds4

About (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol

(3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol (PubChem CID 169102816) has the molecular formula C10H14F4N4O and a molecular weight of 282.24 g/mol. Its IUPAC name is (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol
PubChem CID169102816
Molecular FormulaC10H14F4N4O
Molecular Weight282.24 g/mol
Exact Mass282.11
IUPAC Name(3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol
SMILESCC(C)(O)[C@@H](F)CNc1nc(N)ncc1C(F)(F)F
InChIInChI=1S/C10H14F4N4O/c1-9(2,19)6(11)4-16-7-5(10(12,13)14)3-17-8(15)18-7/h3,6,19H,4H2,1-2H3,(H3,15,16,17,18)/t6-/m0/s1
InChIKeyBBBMFOFVXLUGFM-LURJTMIESA-N
XLogP1.60
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol?
The IUPAC name of (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol (CID 169102816) is (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol.
What is the SMILES notation for (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol?
The canonical SMILES for (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol is CC(C)(O)[C@@H](F)CNc1nc(N)ncc1C(F)(F)F.
What is the InChIKey of (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol?
The InChIKey is BBBMFOFVXLUGFM-LURJTMIESA-N. The full InChI is InChI=1S/C10H14F4N4O/c1-9(2,19)6(11)4-16-7-5(10(12,13)14)3-17-8(15)18-7/h3,6,19H,4H2,1-2H3,(H3,15,16,17,18)/t6-/m0/s1.
What are the key properties of (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol?
(3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol has a molecular weight of 282.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol is sourced from PubChem (CID 169102816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).