1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C14H19N7OS — CID 56739890

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C14H19N7OS/c1-14(2,3)12-15-5-9-6-21(7-10(9)16-12)11(22)8-23-13-17-18-19-20(13)4/h5H,6-8H2,1-4H3
InChIKeyCWEBXLVSJRGPCQ-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.93
Rot. Bonds3

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 56739890) has the molecular formula C14H19N7OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID56739890
Molecular FormulaC14H19N7OS
Molecular Weight333.42 g/mol
Exact Mass333.14
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C14H19N7OS/c1-14(2,3)12-15-5-9-6-21(7-10(9)16-12)11(22)8-23-13-17-18-19-20(13)4/h5H,6-8H2,1-4H3
InChIKeyCWEBXLVSJRGPCQ-UHFFFAOYSA-N
XLogP0.93
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 56739890) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is CWEBXLVSJRGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7OS/c1-14(2,3)12-15-5-9-6-21(7-10(9)16-12)11(22)8-23-13-17-18-19-20(13)4/h5H,6-8H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 333.42 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 56739890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).