6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one

C18H19Cl2N3O2 — CID 129077692

IUPAC6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
SMILESCC(C)(C)OCCN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C18H19Cl2N3O2/c1-18(2,3)25-7-6-23-10-12-5-4-11(8-13(12)16(23)24)15-14(19)9-21-17(20)22-15/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGOPFMBCPNSTKOU-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.22
Rot. Bonds4

About 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one

6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one (PubChem CID 129077692) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
PubChem CID129077692
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
SMILESCC(C)(C)OCCN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C18H19Cl2N3O2/c1-18(2,3)25-7-6-23-10-12-5-4-11(8-13(12)16(23)24)15-14(19)9-21-17(20)22-15/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGOPFMBCPNSTKOU-UHFFFAOYSA-N
XLogP4.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
The IUPAC name of 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one (CID 129077692) is 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one is CC(C)(C)OCCN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
The InChIKey is GOPFMBCPNSTKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-18(2,3)25-7-6-23-10-12-5-4-11(8-13(12)16(23)24)15-14(19)9-21-17(20)22-15/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one has a molecular weight of 380.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).