4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one

C10H13N3O4 — CID 141009241

IUPAC4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
SMILESNc1ccn(C2OC3(CO)COC2C3)c(=O)n1
InChIInChI=1S/C10H13N3O4/c11-7-1-2-13(9(15)12-7)8-6-3-10(4-14,17-8)5-16-6/h1-2,6,8,14H,3-5H2,(H2,11,12,15)
InChIKeyPSWPKKMAYHQIDV-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.13
Rot. Bonds2

About 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one

4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one (PubChem CID 141009241) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
PubChem CID141009241
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
SMILESNc1ccn(C2OC3(CO)COC2C3)c(=O)n1
InChIInChI=1S/C10H13N3O4/c11-7-1-2-13(9(15)12-7)8-6-3-10(4-14,17-8)5-16-6/h1-2,6,8,14H,3-5H2,(H2,11,12,15)
InChIKeyPSWPKKMAYHQIDV-UHFFFAOYSA-N
XLogP-1.13
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-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

4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 75309060
4-amino-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 101384097
4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one
CID 21345057
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one (CID 141009241) is 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one is Nc1ccn(C2OC3(CO)COC2C3)c(=O)n1.
What is the InChIKey of 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
The InChIKey is PSWPKKMAYHQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c11-7-1-2-13(9(15)12-7)8-6-3-10(4-14,17-8)5-16-6/h1-2,6,8,14H,3-5H2,(H2,11,12,15).
What are the key properties of 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one has a molecular weight of 239.23 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 141009241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).