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

C18H29N5O3 — CID 137179542

IUPAC2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
SMILESCN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)COC2CCCCC2)C1
InChIInChI=1S/C18H29N5O3/c1-22(10-13-9-16(24)21-18(19)20-13)14-7-8-23(11-14)17(25)12-26-15-5-3-2-4-6-15/h9,14-15H,2-8,10-12H2,1H3,(H3,19,20,21,24)/t14-/m1/s1
InChIKeyFLUXSYPBYABAIG-CQSZACIVSA-N
MW363.46 g/mol
LogP0.73
Rot. Bonds6

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

2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one (PubChem CID 137179542) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
PubChem CID137179542
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
SMILESCN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)COC2CCCCC2)C1
InChIInChI=1S/C18H29N5O3/c1-22(10-13-9-16(24)21-18(19)20-13)14-7-8-23(11-14)17(25)12-26-15-5-3-2-4-6-15/h9,14-15H,2-8,10-12H2,1H3,(H3,19,20,21,24)/t14-/m1/s1
InChIKeyFLUXSYPBYABAIG-CQSZACIVSA-N
XLogP0.73
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137242317
(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-[(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
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137204441
2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 139011211
2-amino-4-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 136817925
4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile
CID 137201191
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-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137204460
2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137204419
2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137179511

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one (CID 137179542) is 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one is CN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)COC2CCCCC2)C1.
What is the InChIKey of 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The InChIKey is FLUXSYPBYABAIG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-22(10-13-9-16(24)21-18(19)20-13)14-7-8-23(11-14)17(25)12-26-15-5-3-2-4-6-15/h9,14-15H,2-8,10-12H2,1H3,(H3,19,20,21,24)/t14-/m1/s1.
What are the key properties of 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one has a molecular weight of 363.46 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137179542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).