4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

C15H19F2N5O3 — CID 162568965

IUPAC4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNC=C1CN(CC2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)CCC1=O
InChIInChI=1S/C15H19F2N5O3/c16-15(17)5-10(8-21-3-1-11(23)9(6-18)7-21)25-13(15)22-4-2-12(19)20-14(22)24/h2,4,6,10,13H,1,3,5,7-8,18H2,(H2,19,20,24)/t10?,13-/m1/s1
InChIKeyKUZAZEBKMVUJBG-JLOHTSLTSA-N
MW355.35 g/mol
LogP-0.13
Rot. Bonds3

About 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 162568965) has the molecular formula C15H19F2N5O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID162568965
Molecular FormulaC15H19F2N5O3
Molecular Weight355.35 g/mol
Exact Mass355.15
IUPAC Name4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNC=C1CN(CC2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)CCC1=O
InChIInChI=1S/C15H19F2N5O3/c16-15(17)5-10(8-21-3-1-11(23)9(6-18)7-21)25-13(15)22-4-2-12(19)20-14(22)24/h2,4,6,10,13H,1,3,5,7-8,18H2,(H2,19,20,24)/t10?,13-/m1/s1
InChIKeyKUZAZEBKMVUJBG-JLOHTSLTSA-N
XLogP-0.13
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568973
4-amino-1-[(2R,5S)-5-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 134313845
4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 134313846
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 154006515
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
4-amino-1-[(2R,4R,5R)-5-(6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ylmethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350659
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[(2R,4R,5R)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350624
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
CID 153339539

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (CID 162568965) is 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is NC=C1CN(CC2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)CCC1=O.
What is the InChIKey of 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The InChIKey is KUZAZEBKMVUJBG-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H19F2N5O3/c16-15(17)5-10(8-21-3-1-11(23)9(6-18)7-21)25-13(15)22-4-2-12(19)20-14(22)24/h2,4,6,10,13H,1,3,5,7-8,18H2,(H2,19,20,24)/t10?,13-/m1/s1.
What are the key properties of 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 355.35 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 162568965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).