5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one

C14H13ClN4O — CID 155911428

IUPAC5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one
SMILESCc1nc(N)nc(-c2ccc3c(c2)CN(C)C3=O)c1Cl
InChIInChI=1S/C14H13ClN4O/c1-7-11(15)12(18-14(16)17-7)8-3-4-10-9(5-8)6-19(2)13(10)20/h3-5H,6H2,1-2H3,(H2,16,17,18)
InChIKeyVFWHSTQZZFXQJF-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.27
Rot. Bonds1

About 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one

5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one (PubChem CID 155911428) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one
PubChem CID155911428
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one
SMILESCc1nc(N)nc(-c2ccc3c(c2)CN(C)C3=O)c1Cl
InChIInChI=1S/C14H13ClN4O/c1-7-11(15)12(18-14(16)17-7)8-3-4-10-9(5-8)6-19(2)13(10)20/h3-5H,6H2,1-2H3,(H2,16,17,18)
InChIKeyVFWHSTQZZFXQJF-UHFFFAOYSA-N
XLogP2.27
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one (CID 155911428) is 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one is Cc1nc(N)nc(-c2ccc3c(c2)CN(C)C3=O)c1Cl.
What is the InChIKey of 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one?
The InChIKey is VFWHSTQZZFXQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-7-11(15)12(18-14(16)17-7)8-3-4-10-9(5-8)6-19(2)13(10)20/h3-5H,6H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one?
5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one has a molecular weight of 288.74 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 155911428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).