3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide

C25H27N5O4 — CID 59035757

IUPAC3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide
SMILESCN(C)/C=N/c1ccn([C@@H]2CO[C@H](CCC(=O)N(c3ccccc3)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C25H27N5O4/c1-28(2)18-26-21-15-16-29(25(32)27-21)23-17-33-24(34-23)14-13-22(31)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-16,18,23-24H,13-14,17H2,1-2H3/b26-18+/t23-,24-/m0/s1
InChIKeyFUCSIMLKQXMWEL-LIMRUYCNSA-N
MW461.52 g/mol
LogP3.48
Rot. Bonds8

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

3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide (PubChem CID 59035757) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide.

Molecular Properties

Compound Name3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide
PubChem CID59035757
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide
SMILESCN(C)/C=N/c1ccn([C@@H]2CO[C@H](CCC(=O)N(c3ccccc3)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C25H27N5O4/c1-28(2)18-26-21-15-16-29(25(32)27-21)23-17-33-24(34-23)14-13-22(31)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-16,18,23-24H,13-14,17H2,1-2H3/b26-18+/t23-,24-/m0/s1
InChIKeyFUCSIMLKQXMWEL-LIMRUYCNSA-N
XLogP3.48
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide?
The IUPAC name of 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide (CID 59035757) is 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide.
What is the SMILES notation for 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide?
The canonical SMILES for 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide is CN(C)/C=N/c1ccn([C@@H]2CO[C@H](CCC(=O)N(c3ccccc3)c3ccccc3)O2)c(=O)n1.
What is the InChIKey of 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide?
The InChIKey is FUCSIMLKQXMWEL-LIMRUYCNSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-28(2)18-26-21-15-16-29(25(32)27-21)23-17-33-24(34-23)14-13-22(31)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-16,18,23-24H,13-14,17H2,1-2H3/b26-18+/t23-,24-/m0/s1.
What are the key properties of 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide?
3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide has a molecular weight of 461.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]-N,N-diphenylpropanamide is sourced from PubChem (CID 59035757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).