(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol

C8H10ClF2N3O — CID 162513921

IUPAC(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C8H10ClF2N3O/c1-4(15)2-12-8-5(9)6(7(10)11)13-3-14-8/h3-4,7,15H,2H2,1H3,(H,12,13,14)/t4-/m0/s1
InChIKeyFQSQPMOQRDRSOY-BYPYZUCNSA-N
MW237.64 g/mol
LogP1.86
Rot. Bonds4

About (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol

(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 162513921) has the molecular formula C8H10ClF2N3O and a molecular weight of 237.64 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
PubChem CID162513921
Molecular FormulaC8H10ClF2N3O
Molecular Weight237.64 g/mol
Exact Mass237.05
IUPAC Name(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C8H10ClF2N3O/c1-4(15)2-12-8-5(9)6(7(10)11)13-3-14-8/h3-4,7,15H,2H2,1H3,(H,12,13,14)/t4-/m0/s1
InChIKeyFQSQPMOQRDRSOY-BYPYZUCNSA-N
XLogP1.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol (CID 162513921) is (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol is C[C@H](O)CNc1ncnc(C(F)F)c1Cl.
What is the InChIKey of (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is FQSQPMOQRDRSOY-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10ClF2N3O/c1-4(15)2-12-8-5(9)6(7(10)11)13-3-14-8/h3-4,7,15H,2H2,1H3,(H,12,13,14)/t4-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol?
(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 237.64 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 162513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).