1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one

C18H24N4O — CID 56755204

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)C(C)(C)n1cccc1)C2
InChIInChI=1S/C18H24N4O/c1-17(2,3)15-19-10-13-11-21(12-14(13)20-15)16(23)18(4,5)22-8-6-7-9-22/h6-10H,11-12H2,1-5H3
InChIKeyMQXRAQOVJNWGHK-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.85
Rot. Bonds2

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one (PubChem CID 56755204) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one
PubChem CID56755204
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)C(C)(C)n1cccc1)C2
InChIInChI=1S/C18H24N4O/c1-17(2,3)15-19-10-13-11-21(12-14(13)20-15)16(23)18(4,5)22-8-6-7-9-22/h6-10H,11-12H2,1-5H3
InChIKeyMQXRAQOVJNWGHK-UHFFFAOYSA-N
XLogP2.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one (CID 56755204) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one is CC(C)(C)c1ncc2c(n1)CN(C(=O)C(C)(C)n1cccc1)C2.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one?
The InChIKey is MQXRAQOVJNWGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-17(2,3)15-19-10-13-11-21(12-14(13)20-15)16(23)18(4,5)22-8-6-7-9-22/h6-10H,11-12H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methyl-2-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 56755204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).