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

C16H22F2N6O2 — CID 162568973

IUPAC4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-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=CN
InChIInChI=1S/C16H22F2N6O2/c1-21-12-9-23(4-2-10(12)7-19)8-11-6-16(17,18)14(26-11)24-5-3-13(20)22-15(24)25/h3,5,7,11,14H,2,4,6,8-9,19H2,1H3,(H2,20,22,25)/b10-7?,21-12-/t11-,14+/m0/s1
InChIKeyWQTQPJCXMJNTIL-AGBNIVFKSA-N
MW368.39 g/mol
LogP0.37
Rot. Bonds3

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

4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 162568973) has the molecular formula C16H22F2N6O2 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID162568973
Molecular FormulaC16H22F2N6O2
Molecular Weight368.39 g/mol
Exact Mass368.18
IUPAC Name4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-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=CN
InChIInChI=1S/C16H22F2N6O2/c1-21-12-9-23(4-2-10(12)7-19)8-11-6-16(17,18)14(26-11)24-5-3-13(20)22-15(24)25/h3,5,7,11,14H,2,4,6,8-9,19H2,1H3,(H2,20,22,25)/b10-7?,21-12-/t11-,14+/m0/s1
InChIKeyWQTQPJCXMJNTIL-AGBNIVFKSA-N
XLogP0.37
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.37
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)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568965
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-[(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-[(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-[(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-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
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
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
CID 153339539
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-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (CID 162568973) is 4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-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-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-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=CN.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The InChIKey is WQTQPJCXMJNTIL-AGBNIVFKSA-N. The full InChI is InChI=1S/C16H22F2N6O2/c1-21-12-9-23(4-2-10(12)7-19)8-11-6-16(17,18)14(26-11)24-5-3-13(20)22-15(24)25/h3,5,7,11,14H,2,4,6,8-9,19H2,1H3,(H2,20,22,25)/b10-7?,21-12-/t11-,14+/m0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 368.39 g/mol, XLogP of 0.37, 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,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 162568973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).