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'}

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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).