2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine

C12H22N4O2S — CID 80960082

IUPAC2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
SMILESCN(CCS(C)(=O)=O)c1cc(N)nc(C(C)(C)C)n1
InChIInChI=1S/C12H22N4O2S/c1-12(2,3)11-14-9(13)8-10(15-11)16(4)6-7-19(5,17)18/h8H,6-7H2,1-5H3,(H2,13,14,15)
InChIKeyIFLOYCIBHHYJIK-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.84
Rot. Bonds4

About 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine

2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine (PubChem CID 80960082) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
PubChem CID80960082
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
SMILESCN(CCS(C)(=O)=O)c1cc(N)nc(C(C)(C)C)n1
InChIInChI=1S/C12H22N4O2S/c1-12(2,3)11-14-9(13)8-10(15-11)16(4)6-7-19(5,17)18/h8H,6-7H2,1-5H3,(H2,13,14,15)
InChIKeyIFLOYCIBHHYJIK-UHFFFAOYSA-N
XLogP0.84
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-4-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80967560
2-tert-butyl-4-N-(2-methoxyethyl)-4-N-methylpyrimidine-4,6-diamine
CID 80961639
3-[(6-amino-2-tert-butylpyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 106918446
2-cyclopropyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
CID 80959909
4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
CID 78930007
2-tert-butyl-4-N-(cyclopropylmethyl)-4-N-methylpyrimidine-4,6-diamine
CID 80967726
6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine
CID 114071220
2-tert-butyl-4-N-methyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-4,6-diamine
CID 80956526
4-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770641
2-tert-butyl-4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-4,6-diamine
CID 80958210
2-hydrazinyl-N,6-dimethyl-N-(2-methylsulfonylethyl)pyrimidin-4-amine
CID 80928821
2-chloro-6-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 79858550

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine (CID 80960082) is 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine is CN(CCS(C)(=O)=O)c1cc(N)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine?
The InChIKey is IFLOYCIBHHYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-12(2,3)11-14-9(13)8-10(15-11)16(4)6-7-19(5,17)18/h8H,6-7H2,1-5H3,(H2,13,14,15).
What are the key properties of 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine?
2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine has a molecular weight of 286.40 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80960082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).