2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

C13H18N6OS — CID 81000545

IUPAC2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(NN)nc(C(C)(C)C)nc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H18N6OS/c1-7-9(19-14)17-11(13(2,3)4)18-10(7)21-12-15-6-5-8(20)16-12/h5-6H,14H2,1-4H3,(H,15,16,20)(H,17,18,19)
InChIKeyQUQAYMIRSINWQM-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.60
Rot. Bonds3

About 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 81000545) has the molecular formula C13H18N6OS and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID81000545
Molecular FormulaC13H18N6OS
Molecular Weight306.40 g/mol
Exact Mass306.13
IUPAC Name2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(NN)nc(C(C)(C)C)nc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H18N6OS/c1-7-9(19-14)17-11(13(2,3)4)18-10(7)21-12-15-6-5-8(20)16-12/h5-6H,14H2,1-4H3,(H,15,16,20)(H,17,18,19)
InChIKeyQUQAYMIRSINWQM-UHFFFAOYSA-N
XLogP1.60
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-hydrazinyl-2,5-dimethylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80925999
2-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893952
(2-tert-butyl-5-methyl-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80996665
2-(6-amino-2,5-dimethylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80893548
2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80893151
2-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80925407
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80978680
2-tert-butyl-N,5-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylpyrimidin-4-amine
CID 80990005
2-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 102761278
2-(2-hydrazinylthieno[3,2-d]pyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 112750793
2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 102761277
2-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80924203

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 81000545) is 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is Cc1c(NN)nc(C(C)(C)C)nc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QUQAYMIRSINWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-7-9(19-14)17-11(13(2,3)4)18-10(7)21-12-15-6-5-8(20)16-12/h5-6H,14H2,1-4H3,(H,15,16,20)(H,17,18,19).
What are the key properties of 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 306.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 81000545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).