2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one

C17H23N7O2S — CID 139011211

IUPAC2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
SMILESCCSc1nccnc1C(=O)N1CCC(N(C)Cc2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C17H23N7O2S/c1-3-27-15-14(19-5-6-20-15)16(26)24-7-4-12(10-24)23(2)9-11-8-13(25)22-17(18)21-11/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H3,18,21,22,25)
InChIKeyJFVXFXCZTYUQDO-UHFFFAOYSA-N
MW389.49 g/mol
LogP0.60
Rot. Bonds6

About 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one

2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one (PubChem CID 139011211) has the molecular formula C17H23N7O2S and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
PubChem CID139011211
Molecular FormulaC17H23N7O2S
Molecular Weight389.49 g/mol
Exact Mass389.16
IUPAC Name2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
SMILESCCSc1nccnc1C(=O)N1CCC(N(C)Cc2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C17H23N7O2S/c1-3-27-15-14(19-5-6-20-15)16(26)24-7-4-12(10-24)23(2)9-11-8-13(25)22-17(18)21-11/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H3,18,21,22,25)
InChIKeyJFVXFXCZTYUQDO-UHFFFAOYSA-N
XLogP0.60
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137242343
2-amino-4-[[methyl-[1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137216366
2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137179542
(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]-N-[(1-cyclopropylcyclobutyl)methyl]pyrrolidine-1-carboxamide
CID 137179509
2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137242317
2-(dimethylamino)-4-[[methyl-[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137198720
4-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 128972682
2-amino-4-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 136817925
N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 146145939
2-(dimethylamino)-4-[[[(3R)-1-(5-ethyl-3-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137242328
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137204441
2-(dimethylamino)-4-[[methyl-[1-(4-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218308

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one (CID 139011211) is 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one is CCSc1nccnc1C(=O)N1CCC(N(C)Cc2cc(=O)[nH]c(N)n2)C1.
What is the InChIKey of 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The InChIKey is JFVXFXCZTYUQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2S/c1-3-27-15-14(19-5-6-20-15)16(26)24-7-4-12(10-24)23(2)9-11-8-13(25)22-17(18)21-11/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H3,18,21,22,25).
What are the key properties of 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one has a molecular weight of 389.49 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139011211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).