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

C24H23ClN4O2 — CID 155556154

IUPAC2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O2/c25-19-5-1-16(2-6-19)14-29-15-18-4-3-17(13-21(18)23(29)30)22-7-10-26-24(28-22)27-20-8-11-31-12-9-20/h1-7,10,13,20H,8-9,11-12,14-15H2,(H,26,27,28)
InChIKeySVAFUAQPWQKMGZ-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.54
Rot. Bonds5

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

2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 155556154) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID155556154
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O2/c25-19-5-1-16(2-6-19)14-29-15-18-4-3-17(13-21(18)23(29)30)22-7-10-26-24(28-22)27-20-8-11-31-12-9-20/h1-7,10,13,20H,8-9,11-12,14-15H2,(H,26,27,28)
InChIKeySVAFUAQPWQKMGZ-UHFFFAOYSA-N
XLogP4.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 155556154) is 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is SVAFUAQPWQKMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c25-19-5-1-16(2-6-19)14-29-15-18-4-3-17(13-21(18)23(29)30)22-7-10-26-24(28-22)27-20-8-11-31-12-9-20/h1-7,10,13,20H,8-9,11-12,14-15H2,(H,26,27,28).
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 434.93 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 155556154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).