2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol

C9H10ClF2N3O2 — CID 118238234

IUPAC2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol
SMILESOC[C@@H]1CC(F)(F)CN1c1nc(Cl)ncc1O
InChIInChI=1S/C9H10ClF2N3O2/c10-8-13-2-6(17)7(14-8)15-4-9(11,12)1-5(15)3-16/h2,5,16-17H,1,3-4H2/t5-/m0/s1
InChIKeyMERKRGAGJWQCSY-YFKPBYRVSA-N
MW265.65 g/mol
LogP1.04
Rot. Bonds2

About 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol

2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol (PubChem CID 118238234) has the molecular formula C9H10ClF2N3O2 and a molecular weight of 265.65 g/mol. Its IUPAC name is 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol
PubChem CID118238234
Molecular FormulaC9H10ClF2N3O2
Molecular Weight265.65 g/mol
Exact Mass265.04
IUPAC Name2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol
SMILESOC[C@@H]1CC(F)(F)CN1c1nc(Cl)ncc1O
InChIInChI=1S/C9H10ClF2N3O2/c10-8-13-2-6(17)7(14-8)15-4-9(11,12)1-5(15)3-16/h2,5,16-17H,1,3-4H2/t5-/m0/s1
InChIKeyMERKRGAGJWQCSY-YFKPBYRVSA-N
XLogP1.04
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol?
The IUPAC name of 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol (CID 118238234) is 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol.
What is the SMILES notation for 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol?
The canonical SMILES for 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol is OC[C@@H]1CC(F)(F)CN1c1nc(Cl)ncc1O.
What is the InChIKey of 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol?
The InChIKey is MERKRGAGJWQCSY-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10ClF2N3O2/c10-8-13-2-6(17)7(14-8)15-4-9(11,12)1-5(15)3-16/h2,5,16-17H,1,3-4H2/t5-/m0/s1.
What are the key properties of 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol?
2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol has a molecular weight of 265.65 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-ol is sourced from PubChem (CID 118238234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).