2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one

C13H22N4O4 — CID 123844202

IUPAC2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
SMILESCC1C(c2cnc(N)[nH]c2=O)NC(CO)C1OC(C)(C)O
InChIInChI=1S/C13H22N4O4/c1-6-9(7-4-15-12(14)17-11(7)19)16-8(5-18)10(6)21-13(2,3)20/h4,6,8-10,16,18,20H,5H2,1-3H3,(H3,14,15,17,19)
InChIKeyGAFJVDFMEVIVRN-UHFFFAOYSA-N
MW298.34 g/mol
LogP-0.89
Rot. Bonds4

About 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one

2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one (PubChem CID 123844202) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
PubChem CID123844202
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
SMILESCC1C(c2cnc(N)[nH]c2=O)NC(CO)C1OC(C)(C)O
InChIInChI=1S/C13H22N4O4/c1-6-9(7-4-15-12(14)17-11(7)19)16-8(5-18)10(6)21-13(2,3)20/h4,6,8-10,16,18,20H,5H2,1-3H3,(H3,14,15,17,19)
InChIKeyGAFJVDFMEVIVRN-UHFFFAOYSA-N
XLogP-0.89
TPSA133.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one (CID 123844202) is 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one is CC1C(c2cnc(N)[nH]c2=O)NC(CO)C1OC(C)(C)O.
What is the InChIKey of 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
The InChIKey is GAFJVDFMEVIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-6-9(7-4-15-12(14)17-11(7)19)16-8(5-18)10(6)21-13(2,3)20/h4,6,8-10,16,18,20H,5H2,1-3H3,(H3,14,15,17,19).
What are the key properties of 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one has a molecular weight of 298.34 g/mol, XLogP of -0.89, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 123844202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).