2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one

C17H21N5O2 — CID 56739690

IUPAC2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIInChI=1S/C17H21N5O2/c1-11-5-6-14(23)22(20-11)10-15(24)21-8-12-7-18-16(17(2,3)4)19-13(12)9-21/h5-7H,8-10H2,1-4H3
InChIKeyALMHTUZVTVFFLK-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.18
Rot. Bonds2

About 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 56739690) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID56739690
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIInChI=1S/C17H21N5O2/c1-11-5-6-14(23)22(20-11)10-15(24)21-8-12-7-18-16(17(2,3)4)19-13(12)9-21/h5-7H,8-10H2,1-4H3
InChIKeyALMHTUZVTVFFLK-UHFFFAOYSA-N
XLogP1.18
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one (CID 56739690) is 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)n1.
What is the InChIKey of 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is ALMHTUZVTVFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-5-6-14(23)22(20-11)10-15(24)21-8-12-7-18-16(17(2,3)4)19-13(12)9-21/h5-7H,8-10H2,1-4H3.
What are the key properties of 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 327.39 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 56739690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).