1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one

C13H15ClN4O — CID 95928929

IUPAC1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one
SMILESCc1cc2nc(Cl)nc(N3CCC(=O)CC3)c2n1C
InChIInChI=1S/C13H15ClN4O/c1-8-7-10-11(17(8)2)12(16-13(14)15-10)18-5-3-9(19)4-6-18/h7H,3-6H2,1-2H3
InChIKeyYHDCOTHFEVNRTG-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.10
Rot. Bonds1

About 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one

1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one (PubChem CID 95928929) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one.

Molecular Properties

Compound Name1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one
PubChem CID95928929
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one
SMILESCc1cc2nc(Cl)nc(N3CCC(=O)CC3)c2n1C
InChIInChI=1S/C13H15ClN4O/c1-8-7-10-11(17(8)2)12(16-13(14)15-10)18-5-3-9(19)4-6-18/h7H,3-6H2,1-2H3
InChIKeyYHDCOTHFEVNRTG-UHFFFAOYSA-N
XLogP2.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one?
The IUPAC name of 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one (CID 95928929) is 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one.
What is the SMILES notation for 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one?
The canonical SMILES for 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one is Cc1cc2nc(Cl)nc(N3CCC(=O)CC3)c2n1C.
What is the InChIKey of 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one?
The InChIKey is YHDCOTHFEVNRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8-7-10-11(17(8)2)12(16-13(14)15-10)18-5-3-9(19)4-6-18/h7H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one?
1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one has a molecular weight of 278.74 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-one is sourced from PubChem (CID 95928929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).