(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone

C14H17N5OS — CID 56743995

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3
InChIKeyQJMNAMANSJFNTB-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.09
Rot. Bonds1

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

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone (PubChem CID 56743995) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone
PubChem CID56743995
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3
InChIKeyQJMNAMANSJFNTB-UHFFFAOYSA-N
XLogP2.09
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylthiadiazol-5-yl)methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone (CID 56743995) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is QJMNAMANSJFNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 303.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 56743995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).