(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C19H20N6O — CID 56746591

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(-c3ncn[nH]3)cc1)C2
InChIInChI=1S/C19H20N6O/c1-19(2,3)18-20-8-14-9-25(10-15(14)23-18)17(26)13-6-4-12(5-7-13)16-21-11-22-24-16/h4-8,11H,9-10H2,1-3H3,(H,21,22,24)
InChIKeyDXMYMNKXNMITFG-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.72
Rot. Bonds2

About (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 56746591) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID56746591
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(-c3ncn[nH]3)cc1)C2
InChIInChI=1S/C19H20N6O/c1-19(2,3)18-20-8-14-9-25(10-15(14)23-18)17(26)13-6-4-12(5-7-13)16-21-11-22-24-16/h4-8,11H,9-10H2,1-3H3,(H,21,22,24)
InChIKeyDXMYMNKXNMITFG-UHFFFAOYSA-N
XLogP2.72
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 56746591) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(-c3ncn[nH]3)cc1)C2.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is DXMYMNKXNMITFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-19(2,3)18-20-8-14-9-25(10-15(14)23-18)17(26)13-6-4-12(5-7-13)16-21-11-22-24-16/h4-8,11H,9-10H2,1-3H3,(H,21,22,24).
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 348.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56746591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).