2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one

C11H19N5O3 — CID 137129985

IUPAC2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)CC(CO)CCO)nc(N)[nH]c1=O
InChIInChI=1S/C11H19N5O3/c1-13-8-9(14-11(12)15-10(8)19)16(2)5-7(6-18)3-4-17/h7,17-18H,1,3-6H2,2H3,(H3,12,14,15,19)
InChIKeyLEGDSHUDZVVFDZ-UHFFFAOYSA-N
MW269.31 g/mol
LogP-0.89
Rot. Bonds7

About 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one

2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 137129985) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
PubChem CID137129985
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)CC(CO)CCO)nc(N)[nH]c1=O
InChIInChI=1S/C11H19N5O3/c1-13-8-9(14-11(12)15-10(8)19)16(2)5-7(6-18)3-4-17/h7,17-18H,1,3-6H2,2H3,(H3,12,14,15,19)
InChIKeyLEGDSHUDZVVFDZ-UHFFFAOYSA-N
XLogP-0.89
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[3-(fluoromethyl)-4-hydroxybutyl]-7,8-dihydro-1H-purin-6-one
CID 136402092
2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
CID 20242027
2,5-diamino-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136067115
2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one
CID 136363458
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one
CID 136400503
N-[9-[4-hydroxy-3-(hydroxymethyl)butyl]-6-oxo-7,8-dihydro-1H-purin-2-yl]acetamide
CID 136405428
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydrate
CID 136439001
2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydrochloride
CID 136456027
2-amino-9-[3-hydroxy-2-(2-hydroxyethyl)butyl]-7,8-dihydro-1H-purin-6-one
CID 136478883
[3-[[[2-amino-5-(methylideneamino)-6-oxo-1H-pyrimidin-4-yl]-methylamino]methyl]-4-hydroxybutyl] phosphono hydrogen phosphate
CID 137037418
2-amino-4-[[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
CID 148328074
potassium;2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
CID 173246212

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one (CID 137129985) is 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one is C=Nc1c(N(C)CC(CO)CCO)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is LEGDSHUDZVVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-13-8-9(14-11(12)15-10(8)19)16(2)5-7(6-18)3-4-17/h7,17-18H,1,3-6H2,2H3,(H3,12,14,15,19).
What are the key properties of 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 269.31 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137129985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).