(2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol

C12H19F2N3O2 — CID 90415155

IUPAC(2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESC[C@H](OC(C)(C)C)[C@@H](CO)Nc1nc(F)ncc1F
InChIInChI=1S/C12H19F2N3O2/c1-7(19-12(2,3)4)9(6-18)16-10-8(13)5-15-11(14)17-10/h5,7,9,18H,6H2,1-4H3,(H,15,16,17)/t7-,9+/m0/s1
InChIKeySFOQMMORBCQHTK-IONNQARKSA-N
MW275.30 g/mol
LogP1.73
Rot. Bonds5

About (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol

(2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol (PubChem CID 90415155) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
PubChem CID90415155
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESC[C@H](OC(C)(C)C)[C@@H](CO)Nc1nc(F)ncc1F
InChIInChI=1S/C12H19F2N3O2/c1-7(19-12(2,3)4)9(6-18)16-10-8(13)5-15-11(14)17-10/h5,7,9,18H,6H2,1-4H3,(H,15,16,17)/t7-,9+/m0/s1
InChIKeySFOQMMORBCQHTK-IONNQARKSA-N
XLogP1.73
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The IUPAC name of (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol (CID 90415155) is (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol.
What is the SMILES notation for (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The canonical SMILES for (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol is C[C@H](OC(C)(C)C)[C@@H](CO)Nc1nc(F)ncc1F.
What is the InChIKey of (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The InChIKey is SFOQMMORBCQHTK-IONNQARKSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-7(19-12(2,3)4)9(6-18)16-10-8(13)5-15-11(14)17-10/h5,7,9,18H,6H2,1-4H3,(H,15,16,17)/t7-,9+/m0/s1.
What are the key properties of (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
(2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol has a molecular weight of 275.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2,5-difluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol is sourced from PubChem (CID 90415155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).