benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate

C16H19N3O4 — CID 11695395

IUPACbenzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate
SMILESO=C(NCCCCn1ccc(=O)[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c20-14-8-11-19(15(21)18-14)10-5-4-9-17-16(22)23-12-13-6-2-1-3-7-13/h1-3,6-8,11H,4-5,9-10,12H2,(H,17,22)(H,18,20,21)
InChIKeyVRZNLHUABPGNRM-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.24
Rot. Bonds7

About benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate

benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate (PubChem CID 11695395) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate
PubChem CID11695395
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Namebenzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate
SMILESO=C(NCCCCn1ccc(=O)[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c20-14-8-11-19(15(21)18-14)10-5-4-9-17-16(22)23-12-13-6-2-1-3-7-13/h1-3,6-8,11H,4-5,9-10,12H2,(H,17,22)(H,18,20,21)
InChIKeyVRZNLHUABPGNRM-UHFFFAOYSA-N
XLogP1.24
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate?
The IUPAC name of benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate (CID 11695395) is benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate is O=C(NCCCCn1ccc(=O)[nH]c1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate?
The InChIKey is VRZNLHUABPGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14-8-11-19(15(21)18-14)10-5-4-9-17-16(22)23-12-13-6-2-1-3-7-13/h1-3,6-8,11H,4-5,9-10,12H2,(H,17,22)(H,18,20,21).
What are the key properties of benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate?
benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate has a molecular weight of 317.34 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,4-dioxopyrimidin-1-yl)butyl]carbamate is sourced from PubChem (CID 11695395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).