4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

C22H26F2N6O2 — CID 154006515

IUPAC4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESC/N=C1\CN(C[C@@H]2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)CCC1=C(N)c1ccccc1
InChIInChI=1S/C22H26F2N6O2/c1-27-17-13-29(9-7-16(17)19(26)14-5-3-2-4-6-14)12-15-11-22(23,24)20(32-15)30-10-8-18(25)28-21(30)31/h2-6,8,10,15,20H,7,9,11-13,26H2,1H3,(H2,25,28,31)/b19-16?,27-17+/t15-,20+/m0/s1
InChIKeyAANDQNGZQVNESM-XMCSMQROSA-N
MW444.49 g/mol
LogP1.89
Rot. Bonds4

About 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 154006515) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID154006515
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESC/N=C1\CN(C[C@@H]2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)CCC1=C(N)c1ccccc1
InChIInChI=1S/C22H26F2N6O2/c1-27-17-13-29(9-7-16(17)19(26)14-5-3-2-4-6-14)12-15-11-22(23,24)20(32-15)30-10-8-18(25)28-21(30)31/h2-6,8,10,15,20H,7,9,11-13,26H2,1H3,(H2,25,28,31)/b19-16?,27-17+/t15-,20+/m0/s1
InChIKeyAANDQNGZQVNESM-XMCSMQROSA-N
XLogP1.89
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568965
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-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319611
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 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) is 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is C/N=C1\CN(C[C@@H]2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)CCC1=C(N)c1ccccc1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The InChIKey is AANDQNGZQVNESM-XMCSMQROSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-27-17-13-29(9-7-16(17)19(26)14-5-3-2-4-6-14)12-15-11-22(23,24)20(32-15)30-10-8-18(25)28-21(30)31/h2-6,8,10,15,20H,7,9,11-13,26H2,1H3,(H2,25,28,31)/b19-16?,27-17+/t15-,20+/m0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 444.49 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 154006515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).