3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C11H15N3O — CID 139323275

IUPAC3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1cc2cn(C(C)(C)C)c(=O)nc2[nH]1
InChIInChI=1S/C11H15N3O/c1-7-5-8-6-14(11(2,3)4)10(15)13-9(8)12-7/h5-6H,1-4H3,(H,12,13,15)
InChIKeyMCJHNMZKKFAKQJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.79
Rot. Bonds

About 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 139323275) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID139323275
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1cc2cn(C(C)(C)C)c(=O)nc2[nH]1
InChIInChI=1S/C11H15N3O/c1-7-5-8-6-14(11(2,3)4)10(15)13-9(8)12-7/h5-6H,1-4H3,(H,12,13,15)
InChIKeyMCJHNMZKKFAKQJ-UHFFFAOYSA-N
XLogP1.79
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 139323275) is 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is Cc1cc2cn(C(C)(C)C)c(=O)nc2[nH]1.
What is the InChIKey of 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is MCJHNMZKKFAKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-7-5-8-6-14(11(2,3)4)10(15)13-9(8)12-7/h5-6H,1-4H3,(H,12,13,15).
What are the key properties of 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 139323275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).