[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate

C25H26N4O5 — CID 163774824

IUPAC[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate
SMILESCN(C)/C=N/c1ccn([C@@H]2COC(COC(=O)C(c3ccccc3)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C25H26N4O5/c1-28(2)17-26-20-13-14-29(25(31)27-20)21-15-32-22(34-21)16-33-24(30)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,21-23H,15-16H2,1-2H3/b26-17+/t21-,22?/m0/s1
InChIKeyMJMPTUMCKVCHEN-GWOIGVCZSA-N
MW462.51 g/mol
LogP2.71
Rot. Bonds8

About [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate

[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate (PubChem CID 163774824) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate
PubChem CID163774824
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate
SMILESCN(C)/C=N/c1ccn([C@@H]2COC(COC(=O)C(c3ccccc3)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C25H26N4O5/c1-28(2)17-26-20-13-14-29(25(31)27-20)21-15-32-22(34-21)16-33-24(30)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,21-23H,15-16H2,1-2H3/b26-17+/t21-,22?/m0/s1
InChIKeyMJMPTUMCKVCHEN-GWOIGVCZSA-N
XLogP2.71
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 59035796
3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide
CID 59035757
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
N'-[1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 19821113
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
CID 157442032
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
CID 157153726
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 68841900
N'-[1-[(4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 71212016

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate?
The IUPAC name of [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate (CID 163774824) is [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate.
What is the SMILES notation for [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate?
The canonical SMILES for [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate is CN(C)/C=N/c1ccn([C@@H]2COC(COC(=O)C(c3ccccc3)c3ccccc3)O2)c(=O)n1.
What is the InChIKey of [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate?
The InChIKey is MJMPTUMCKVCHEN-GWOIGVCZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-28(2)17-26-20-13-14-29(25(31)27-20)21-15-32-22(34-21)16-33-24(30)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,21-23H,15-16H2,1-2H3/b26-17+/t21-,22?/m0/s1.
What are the key properties of [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate?
[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate has a molecular weight of 462.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate is sourced from PubChem (CID 163774824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).