4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

C17H30F2N6O2 — CID 162557097

IUPAC4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESCN(C)CCNCC1CC(F)(F)[C@H](n2ccc(NCCN(C)C)nc2=O)O1
InChIInChI=1S/C17H30F2N6O2/c1-23(2)9-6-20-12-13-11-17(18,19)15(27-13)25-8-5-14(22-16(25)26)21-7-10-24(3)4/h5,8,13,15,20H,6-7,9-12H2,1-4H3,(H,21,22,26)/t13?,15-/m1/s1
InChIKeyLMLHTIIPFZMINS-AWKYBWMHSA-N
MW388.46 g/mol
LogP0.29
Rot. Bonds10

About 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 162557097) has the molecular formula C17H30F2N6O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID162557097
Molecular FormulaC17H30F2N6O2
Molecular Weight388.46 g/mol
Exact Mass388.24
IUPAC Name4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESCN(C)CCNCC1CC(F)(F)[C@H](n2ccc(NCCN(C)C)nc2=O)O1
InChIInChI=1S/C17H30F2N6O2/c1-23(2)9-6-20-12-13-11-17(18,19)15(27-13)25-8-5-14(22-16(25)26)21-7-10-24(3)4/h5,8,13,15,20H,6-7,9-12H2,1-4H3,(H,21,22,26)/t13?,15-/m1/s1
InChIKeyLMLHTIIPFZMINS-AWKYBWMHSA-N
XLogP0.29
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-fluoro-1,3-benzodioxole-5-carboxamide
CID 144710725
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
CID 144714790
2,4-dichloro-N-[1-(3,3-difluoro-5-methyloxolan-2-yl)-2-oxopyrimidin-4-yl]benzamide
CID 144625641
N-(6-fluoro-2-pyridinyl)-N',N'-dimethylethane-1,2-diamine
CID 61229371
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]acetamide
CID 144840292
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid
CID 142525021
N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 172624531
ethyl 2-[[[(2S)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-(propan-2-ylamino)phosphanyl]amino]acetate
CID 139376556
1-[(3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 142053306

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (CID 162557097) is 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is CN(C)CCNCC1CC(F)(F)[C@H](n2ccc(NCCN(C)C)nc2=O)O1.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The InChIKey is LMLHTIIPFZMINS-AWKYBWMHSA-N. The full InChI is InChI=1S/C17H30F2N6O2/c1-23(2)9-6-20-12-13-11-17(18,19)15(27-13)25-8-5-14(22-16(25)26)21-7-10-24(3)4/h5,8,13,15,20H,6-7,9-12H2,1-4H3,(H,21,22,26)/t13?,15-/m1/s1.
What are the key properties of 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 388.46 g/mol, XLogP of 0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-1-[(2R)-5-[[2-(dimethylamino)ethylamino]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 162557097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).