2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine

C17H29N3O2S — CID 133367935

IUPAC2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1cc(NCC2CCS(=O)(=O)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C17H29N3O2S/c1-16(2,3)13-9-14(20-15(19-13)17(4,5)6)18-10-12-7-8-23(21,22)11-12/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,20)
InChIKeyIMPKRVYIAGYINS-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.92
Rot. Bonds3

About 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine

2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine (PubChem CID 133367935) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
PubChem CID133367935
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1cc(NCC2CCS(=O)(=O)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C17H29N3O2S/c1-16(2,3)13-9-14(20-15(19-13)17(4,5)6)18-10-12-7-8-23(21,22)11-12/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,20)
InChIKeyIMPKRVYIAGYINS-UHFFFAOYSA-N
XLogP2.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974464
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947458
2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 83077156
2,6-ditert-butyl-N-ethylpyrimidin-4-amine
CID 62192687
2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
CID 72905847
2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
CID 97202528

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine (CID 133367935) is 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine is CC(C)(C)c1cc(NCC2CCS(=O)(=O)C2)nc(C(C)(C)C)n1.
What is the InChIKey of 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is IMPKRVYIAGYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-16(2,3)13-9-14(20-15(19-13)17(4,5)6)18-10-12-7-8-23(21,22)11-12/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,20).
What are the key properties of 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine?
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 339.51 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 133367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).