2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

C15H25N5O2S — CID 137242312

IUPAC2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](SC)C(=O)N1CC[C@H](N(C)Cc2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C15H25N5O2S/c1-4-12(23-3)14(22)20-6-5-11(9-20)19(2)8-10-7-13(21)18-15(16)17-10/h7,11-12H,4-6,8-9H2,1-3H3,(H3,16,17,18,21)/t11-,12+/m0/s1
InChIKeyUIFWIFFJLCUUEQ-NWDGAFQWSA-N
MW339.47 g/mol
LogP0.53
Rot. Bonds6

About 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (PubChem CID 137242312) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
PubChem CID137242312
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](SC)C(=O)N1CC[C@H](N(C)Cc2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C15H25N5O2S/c1-4-12(23-3)14(22)20-6-5-11(9-20)19(2)8-10-7-13(21)18-15(16)17-10/h7,11-12H,4-6,8-9H2,1-3H3,(H3,16,17,18,21)/t11-,12+/m0/s1
InChIKeyUIFWIFFJLCUUEQ-NWDGAFQWSA-N
XLogP0.53
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (CID 137242312) is 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is CC[C@@H](SC)C(=O)N1CC[C@H](N(C)Cc2cc(=O)[nH]c(N)n2)C1.
What is the InChIKey of 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is UIFWIFFJLCUUEQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-4-12(23-3)14(22)20-6-5-11(9-20)19(2)8-10-7-13(21)18-15(16)17-10/h7,11-12H,4-6,8-9H2,1-3H3,(H3,16,17,18,21)/t11-,12+/m0/s1.
What are the key properties of 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 339.47 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[methyl-[(3S)-1-[(2R)-2-methylsulfanylbutanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137242312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).