4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one

C11H18N4O5 — CID 174310161

IUPAC4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)[C@@H](CO)OC(CO)CO)nc[nH]c1=O
InChIInChI=1S/C11H18N4O5/c1-12-9-10(13-6-14-11(9)19)15(2)8(5-18)20-7(3-16)4-17/h6-8,16-18H,1,3-5H2,2H3,(H,13,14,19)/t8-/m1/s1
InChIKeyYFNZBQWTTBNLAY-MRVPVSSYSA-N
MW286.29 g/mol
LogP-1.77
Rot. Bonds8

About 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one

4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 174310161) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
PubChem CID174310161
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)[C@@H](CO)OC(CO)CO)nc[nH]c1=O
InChIInChI=1S/C11H18N4O5/c1-12-9-10(13-6-14-11(9)19)15(2)8(5-18)20-7(3-16)4-17/h6-8,16-18H,1,3-5H2,2H3,(H,13,14,19)/t8-/m1/s1
InChIKeyYFNZBQWTTBNLAY-MRVPVSSYSA-N
XLogP-1.77
TPSA131.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(1,3-dihydroxypropan-2-yloxymethyl)-7,8-dihydro-1H-purin-6-one
CID 136076499
2-Amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
CID 70456853
2-Amino-9-(2,3-dihydroxypropoxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
CID 70456892
2-Amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-1,8-dihydropurin-1-ium-6-one iodide
CID 70457332
2-amino-9-[1-hydroxy-2-(3-hydroxypropoxy)ethyl]-7,8-dihydro-1H-purin-6-one
CID 136360810
2-amino-9-[1-(2-hydroxyethoxy)-2-propan-2-yloxyethyl]-7,8-dihydro-1H-purin-6-one
CID 136428857
2-amino-9-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-7,8-dihydro-1H-purin-6-one
CID 136479195
2-amino-4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one
CID 174310120
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one
CID 70457333
5-amino-4-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975393
5-amino-4-[(2-hydroxy-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136975883
5-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
CID 136979598

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one (CID 174310161) is 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one is C=Nc1c(N(C)[C@@H](CO)OC(CO)CO)nc[nH]c1=O.
What is the InChIKey of 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is YFNZBQWTTBNLAY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-12-9-10(13-6-14-11(9)19)15(2)8(5-18)20-7(3-16)4-17/h6-8,16-18H,1,3-5H2,2H3,(H,13,14,19)/t8-/m1/s1.
What are the key properties of 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one?
4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 286.29 g/mol, XLogP of -1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-methylamino]-5-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 174310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).