4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one

C12H17N3O3 — CID 11482118

IUPAC4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one
SMILESCC1=CC(CO)(CO)CC1n1ccc(N)nc1=O
InChIInChI=1S/C12H17N3O3/c1-8-4-12(6-16,7-17)5-9(8)15-3-2-10(13)14-11(15)18/h2-4,9,16-17H,5-7H2,1H3,(H2,13,14,18)
InChIKeyYQDDUVRTZSVIRF-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.31
Rot. Bonds3

About 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one

4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one (PubChem CID 11482118) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one
PubChem CID11482118
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one
SMILESCC1=CC(CO)(CO)CC1n1ccc(N)nc1=O
InChIInChI=1S/C12H17N3O3/c1-8-4-12(6-16,7-17)5-9(8)15-3-2-10(13)14-11(15)18/h2-4,9,16-17H,5-7H2,1H3,(H2,13,14,18)
InChIKeyYQDDUVRTZSVIRF-UHFFFAOYSA-N
XLogP-0.31
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(1R)-4,4-bis(hydroxymethyl)-2,3-dimethylcyclopent-2-en-1-yl]pyrimidin-2-one
CID 3013709
4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 25062015
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-3-methyl-5-phenyl-2H-furan-2-yl]pyrimidin-2-one
CID 3013094
4-amino-1-[(3S)-3-amino-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 142192955
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 101384097
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 141009241
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 144766969

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one (CID 11482118) is 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one is CC1=CC(CO)(CO)CC1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one?
The InChIKey is YQDDUVRTZSVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-4-12(6-16,7-17)5-9(8)15-3-2-10(13)14-11(15)18/h2-4,9,16-17H,5-7H2,1H3,(H2,13,14,18).
What are the key properties of 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one?
4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one has a molecular weight of 251.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one is sourced from PubChem (CID 11482118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).