2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one

C24H22ClFN4O2 — CID 146634734

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H22ClFN4O2/c25-20-11-15(1-4-21(20)26)13-30-14-17-3-2-16(12-19(17)23(30)31)22-5-8-27-24(29-22)28-18-6-9-32-10-7-18/h1-5,8,11-12,18H,6-7,9-10,13-14H2,(H,27,28,29)
InChIKeyRXYKHFJWSKCMHB-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.68
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one

2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634734) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634734
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H22ClFN4O2/c25-20-11-15(1-4-21(20)26)13-30-14-17-3-2-16(12-19(17)23(30)31)22-5-8-27-24(29-22)28-18-6-9-32-10-7-18/h1-5,8,11-12,18H,6-7,9-10,13-14H2,(H,27,28,29)
InChIKeyRXYKHFJWSKCMHB-UHFFFAOYSA-N
XLogP4.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634734) is 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is RXYKHFJWSKCMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c25-20-11-15(1-4-21(20)26)13-30-14-17-3-2-16(12-19(17)23(30)31)22-5-8-27-24(29-22)28-18-6-9-32-10-7-18/h1-5,8,11-12,18H,6-7,9-10,13-14H2,(H,27,28,29).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 452.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).