5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

C7H8ClF2N3O2 — CID 136790784

IUPAC5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)F)c1Cl
InChIInChI=1S/C7H8ClF2N3O2/c8-4-6(12-2-13-7(4)15)11-1-3(14)5(9)10/h2-3,5,14H,1H2,(H2,11,12,13,15)
InChIKeyCMDLHCSAYWITHB-UHFFFAOYSA-N
MW239.61 g/mol
LogP0.46
Rot. Bonds4

About 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790784) has the molecular formula C7H8ClF2N3O2 and a molecular weight of 239.61 g/mol. Its IUPAC name is 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790784
Molecular FormulaC7H8ClF2N3O2
Molecular Weight239.61 g/mol
Exact Mass239.03
IUPAC Name5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)F)c1Cl
InChIInChI=1S/C7H8ClF2N3O2/c8-4-6(12-2-13-7(4)15)11-1-3(14)5(9)10/h2-3,5,14H,1H2,(H2,11,12,13,15)
InChIKeyCMDLHCSAYWITHB-UHFFFAOYSA-N
XLogP0.46
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.61
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790784) is 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is CMDLHCSAYWITHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O2/c8-4-6(12-2-13-7(4)15)11-1-3(14)5(9)10/h2-3,5,14H,1H2,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 239.61 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).