1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone

C16H13ClF2N4O2 — CID 91294603

IUPAC1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2cn(CC(F)F)c(O)c12
InChIInChI=1S/C16H13ClF2N4O2/c1-8(24)10-5-20-16(17)22-14(10)21-11-4-2-3-9-6-23(7-12(18)19)15(25)13(9)11/h2-6,12,25H,7H2,1H3,(H,20,21,22)
InChIKeyZJGIMGNXAABNBI-UHFFFAOYSA-N
MW366.76 g/mol
LogP4.00
Rot. Bonds5

About 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone

1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (PubChem CID 91294603) has the molecular formula C16H13ClF2N4O2 and a molecular weight of 366.76 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
PubChem CID91294603
Molecular FormulaC16H13ClF2N4O2
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2cn(CC(F)F)c(O)c12
InChIInChI=1S/C16H13ClF2N4O2/c1-8(24)10-5-20-16(17)22-14(10)21-11-4-2-3-9-6-23(7-12(18)19)15(25)13(9)11/h2-6,12,25H,7H2,1H3,(H,20,21,22)
InChIKeyZJGIMGNXAABNBI-UHFFFAOYSA-N
XLogP4.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (CID 91294603) is 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cl)nc1Nc1cccc2cn(CC(F)F)c(O)c12.
What is the InChIKey of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is ZJGIMGNXAABNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O2/c1-8(24)10-5-20-16(17)22-14(10)21-11-4-2-3-9-6-23(7-12(18)19)15(25)13(9)11/h2-6,12,25H,7H2,1H3,(H,20,21,22).
What are the key properties of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 366.76 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxyisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 91294603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).