2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C16H21N5OS — CID 3000091

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)
InChIKeyRKDJUVNFVJUQJY-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.87
Rot. Bonds7

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 3000091) 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-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
PubChem CID3000091
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21)
InChIKeyRKDJUVNFVJUQJY-UHFFFAOYSA-N
XLogP1.87
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 3000091) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is RKDJUVNFVJUQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11(7-8-12-5-3-2-4-6-12)19-15(22)10-23-16-20-13(17)9-14(18)21-16/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)(H4,17,18,20,21).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 331.45 g/mol, XLogP of 1.87, 7 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-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 3000091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).