2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide

C21H22N4O2S — CID 1265641

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide
SMILESNc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C21H22N4O2S/c22-18-13-19(26)24-21(25(18)12-11-16-7-3-1-4-8-16)28-15-20(27)23-14-17-9-5-2-6-10-17/h1-10,13H,11-12,14-15,22H2,(H,23,27)
InChIKeyURPBTRTWVLHFMB-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.48
Rot. Bonds8

About 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide (PubChem CID 1265641) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide
PubChem CID1265641
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide
SMILESNc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C21H22N4O2S/c22-18-13-19(26)24-21(25(18)12-11-16-7-3-1-4-8-16)28-15-20(27)23-14-17-9-5-2-6-10-17/h1-10,13H,11-12,14-15,22H2,(H,23,27)
InChIKeyURPBTRTWVLHFMB-UHFFFAOYSA-N
XLogP2.48
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide (CID 1265641) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide is Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide?
The InChIKey is URPBTRTWVLHFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c22-18-13-19(26)24-21(25(18)12-11-16-7-3-1-4-8-16)28-15-20(27)23-14-17-9-5-2-6-10-17/h1-10,13H,11-12,14-15,22H2,(H,23,27).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide has a molecular weight of 394.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-benzylacetamide is sourced from PubChem (CID 1265641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).