4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C16H24F2N4O3 — CID 58364615

IUPAC4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CNCC3CCCCC3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C16H24F2N4O3/c17-16(18)13(23)11(9-20-8-10-4-2-1-3-5-10)25-14(16)22-7-6-12(19)21-15(22)24/h6-7,10-11,13-14,20,23H,1-5,8-9H2,(H2,19,21,24)/t11-,13-,14-/m1/s1
InChIKeyLGOICVKUYBONOW-MRVWCRGKSA-N
MW358.39 g/mol
LogP0.89
Rot. Bonds5

About 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 58364615) has the molecular formula C16H24F2N4O3 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID58364615
Molecular FormulaC16H24F2N4O3
Molecular Weight358.39 g/mol
Exact Mass358.18
IUPAC Name4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CNCC3CCCCC3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C16H24F2N4O3/c17-16(18)13(23)11(9-20-8-10-4-2-1-3-5-10)25-14(16)22-7-6-12(19)21-15(22)24/h6-7,10-11,13-14,20,23H,1-5,8-9H2,(H2,19,21,24)/t11-,13-,14-/m1/s1
InChIKeyLGOICVKUYBONOW-MRVWCRGKSA-N
XLogP0.89
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
CID 126700247
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
CID 126700253
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxolan-2-yl]pyrimidin-2-one
CID 70350673
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162597627
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 58364615) is 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CNCC3CCCCC3)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is LGOICVKUYBONOW-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H24F2N4O3/c17-16(18)13(23)11(9-20-8-10-4-2-1-3-5-10)25-14(16)22-7-6-12(19)21-15(22)24/h6-7,10-11,13-14,20,23H,1-5,8-9H2,(H2,19,21,24)/t11-,13-,14-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 358.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58364615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).