6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione

C16H16N4O4S — CID 40789429

IUPAC6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@@H](Sc1nc2ccccc2o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16N4O4S/c1-8(25-15-18-9-6-4-5-7-10(9)24-15)12(21)11-13(17)19(2)16(23)20(3)14(11)22/h4-8H,17H2,1-3H3/t8-/m1/s1
InChIKeyKRTQMTHJORHXAT-MRVPVSSYSA-N
MW360.40 g/mol
LogP1.17
Rot. Bonds4

About 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 40789429) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID40789429
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@@H](Sc1nc2ccccc2o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16N4O4S/c1-8(25-15-18-9-6-4-5-7-10(9)24-15)12(21)11-13(17)19(2)16(23)20(3)14(11)22/h4-8H,17H2,1-3H3/t8-/m1/s1
InChIKeyKRTQMTHJORHXAT-MRVPVSSYSA-N
XLogP1.17
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione
CID 42973447
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
6-amino-1,3-dimethyl-5-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione
CID 42973460
6-amino-5-[(2R)-2-(4-fluorophenyl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27171786
6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 42973814
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42885228
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 41473760
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
6-amino-1,3-dimethyl-5-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 40918284
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 40789429) is 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione is C[C@@H](Sc1nc2ccccc2o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is KRTQMTHJORHXAT-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-8(25-15-18-9-6-4-5-7-10(9)24-15)12(21)11-13(17)19(2)16(23)20(3)14(11)22/h4-8H,17H2,1-3H3/t8-/m1/s1.
What are the key properties of 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 360.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 40789429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).