2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C20H23N5O3S — CID 3985436

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H23N5O3S/c1-3-15(19(27)22-17-11-13(2)28-24-17)29-20-23-18(26)12-16(21)25(20)10-9-14-7-5-4-6-8-14/h4-8,11-12,15H,3,9-10,21H2,1-2H3,(H,22,24,27)
InChIKeyLXSULZYFVVWBSF-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.87
Rot. Bonds8

About 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 3985436) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID3985436
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H23N5O3S/c1-3-15(19(27)22-17-11-13(2)28-24-17)29-20-23-18(26)12-16(21)25(20)10-9-14-7-5-4-6-8-14/h4-8,11-12,15H,3,9-10,21H2,1-2H3,(H,22,24,27)
InChIKeyLXSULZYFVVWBSF-UHFFFAOYSA-N
XLogP2.87
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 2915989
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanamide
CID 51263679
(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460602
2-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-phenylbutanamide
CID 114924652
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448775
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332157
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332156
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 39746091
(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460604
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 55448776
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 51074093
N-(5-methyl-1,2-oxazol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylbutanamide
CID 16958410

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 3985436) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is LXSULZYFVVWBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-15(19(27)22-17-11-13(2)28-24-17)29-20-23-18(26)12-16(21)25(20)10-9-14-7-5-4-6-8-14/h4-8,11-12,15H,3,9-10,21H2,1-2H3,(H,22,24,27).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 413.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 3985436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).