4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one

C12H17N3O3 — CID 25053074

IUPAC4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2C=C[C@H](CO)[C@@H](CO)C2)c(=O)n1
InChIInChI=1S/C12H17N3O3/c13-11-3-4-15(12(18)14-11)10-2-1-8(6-16)9(5-10)7-17/h1-4,8-10,16-17H,5-7H2,(H2,13,14,18)/t8-,9-,10-/m1/s1
InChIKeyNQDOODQARFFELT-OPRDCNLKSA-N
MW251.29 g/mol
LogP-0.46
Rot. Bonds3

About 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one

4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one (PubChem CID 25053074) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
PubChem CID25053074
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2C=C[C@H](CO)[C@@H](CO)C2)c(=O)n1
InChIInChI=1S/C12H17N3O3/c13-11-3-4-15(12(18)14-11)10-2-1-8(6-16)9(5-10)7-17/h1-4,8-10,16-17H,5-7H2,(H2,13,14,18)/t8-,9-,10-/m1/s1
InChIKeyNQDOODQARFFELT-OPRDCNLKSA-N
XLogP-0.46
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 ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(3S,6S)-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrimidin-2-one
CID 10751559
4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
CID 69460154
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
4-amino-1-[(2S,3S,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 10588718
4-amino-1-[(1S,2R,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 10878776
(5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 143888898
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
4-amino-1-[5-(hydroxymethyl)pyrrolidin-2-yl]pyrimidin-2-one
CID 142042837
[[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365118
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one (CID 25053074) is 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one is Nc1ccn([C@@H]2C=C[C@H](CO)[C@@H](CO)C2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
The InChIKey is NQDOODQARFFELT-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-11-3-4-15(12(18)14-11)10-2-1-8(6-16)9(5-10)7-17/h1-4,8-10,16-17H,5-7H2,(H2,13,14,18)/t8-,9-,10-/m1/s1.
What are the key properties of 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one?
4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one has a molecular weight of 251.29 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one is sourced from PubChem (CID 25053074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).