2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C12H19N3O — CID 169303468

IUPAC2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(C(C)C)C2
InChIInChI=1S/C12H19N3O/c1-7(2)11-13-10-6-15(8(3)4)5-9(10)12(16)14-11/h7-8H,5-6H2,1-4H3,(H,13,14,16)
InChIKeyFAAVAYLAAWSPJU-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.62
Rot. Bonds2

About 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 169303468) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID169303468
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(C(C)C)C2
InChIInChI=1S/C12H19N3O/c1-7(2)11-13-10-6-15(8(3)4)5-9(10)12(16)14-11/h7-8H,5-6H2,1-4H3,(H,13,14,16)
InChIKeyFAAVAYLAAWSPJU-UHFFFAOYSA-N
XLogP1.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one hydrochloride
CID 136666284
2-cyclopropyl-5H,6H,7H-pyrrolo(3,4-d)pyrimidin-4-ol dihydrochloride
CID 137091720
2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol dihydrochloride
CID 137171590
(2S)-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)propanamide
CID 125168747
2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
CID 136108511
2-methyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 137308006
2,3-Dimethyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 51072226
2-Cyclopropyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 136108516
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941432
3-[2-(Dimethylamino)ethyl]-5,6-dimethyl-2-propan-2-ylpyrimidin-4-one
CID 129127197
6-Tert-butyl-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 132040867
6-Ethyl-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 132046289

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 169303468) is 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(C(C)C)C2.
What is the InChIKey of 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is FAAVAYLAAWSPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-7(2)11-13-10-6-15(8(3)4)5-9(10)12(16)14-11/h7-8H,5-6H2,1-4H3,(H,13,14,16).
What are the key properties of 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 221.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 169303468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).