N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide

C21H28N4O5 — CID 46903766

About N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide

N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide (PubChem CID 46903766) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide
• PubChem CID: 46903766
• Molecular Formula: C21H28N4O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCc3ccc(N(C)C)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H28N4O5/c1-13-12-25(21(29)23-20(13)28)19-10-16(26)17(30-19)8-9-18(27)22-11-14-4-6-15(7-5-14)24(2)3/h4-7,12,16-17,19,26H,8-11H2,1-3H3,(H,22,27)(H,23,28,29)/t16-,17+,19+/m0/s1
• InChIKey: YMGUNNIFBVQTBA-YQVWRLOYSA-N
• XLogP: 0.66
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide (CID 46903766) is N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCc3ccc(N(C)C)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide?

The InChIKey is YMGUNNIFBVQTBA-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-13-12-25(21(29)23-20(13)28)19-10-16(26)17(30-19)8-9-18(27)22-11-14-4-6-15(7-5-14)24(2)3/h4-7,12,16-17,19,26H,8-11H2,1-3H3,(H,22,27)(H,23,28,29)/t16-,17+,19+/m0/s1.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide?

N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide has a molecular weight of 416.48 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide is sourced from PubChem (CID 46903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).