6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

C14H13Cl2N5O — CID 71577745

IUPAC6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)ncc1Cl
InChIInChI=1S/C14H13Cl2N5O/c1-17-12-10(16)5-18-14(20-12)19-11-3-7-6-21(2)13(22)8(7)4-9(11)15/h3-5H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyGDXAMMHJRHGNOU-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.15
Rot. Bonds3

About 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 71577745) has the molecular formula C14H13Cl2N5O and a molecular weight of 338.20 g/mol. Its IUPAC name is 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
PubChem CID71577745
Molecular FormulaC14H13Cl2N5O
Molecular Weight338.20 g/mol
Exact Mass337.05
IUPAC Name6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)ncc1Cl
InChIInChI=1S/C14H13Cl2N5O/c1-17-12-10(16)5-18-14(20-12)19-11-3-7-6-21(2)13(22)8(7)4-9(11)15/h3-5H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyGDXAMMHJRHGNOU-UHFFFAOYSA-N
XLogP3.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one (CID 71577745) is 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is CNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)ncc1Cl.
What is the InChIKey of 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is GDXAMMHJRHGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O/c1-17-12-10(16)5-18-14(20-12)19-11-3-7-6-21(2)13(22)8(7)4-9(11)15/h3-5H,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 338.20 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 71577745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).