2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide

C16H21N5OS — CID 23858516

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H21N5OS/c1-4-12(23-16-20-13(17)8-14(18)21-16)15(22)19-11-7-9(2)5-6-10(11)3/h5-8,12H,4H2,1-3H3,(H,19,22)(H4,17,18,20,21)
InChIKeyDEXRLCKOPNLNIT-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.77
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide (PubChem CID 23858516) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
PubChem CID23858516
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H21N5OS/c1-4-12(23-16-20-13(17)8-14(18)21-16)15(22)19-11-7-9(2)5-6-10(11)3/h5-8,12H,4H2,1-3H3,(H,19,22)(H4,17,18,20,21)
InChIKeyDEXRLCKOPNLNIT-UHFFFAOYSA-N
XLogP2.77
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758221
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
N-(3-chloro-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21232483
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23914492
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23886306
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
N-(2,5-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685411
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide (CID 23858516) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide is CCC(Sc1nc(N)cc(N)n1)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide?
The InChIKey is DEXRLCKOPNLNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-4-12(23-16-20-13(17)8-14(18)21-16)15(22)19-11-7-9(2)5-6-10(11)3/h5-8,12H,4H2,1-3H3,(H,19,22)(H4,17,18,20,21).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide has a molecular weight of 331.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide is sourced from PubChem (CID 23858516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).