tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C25H31FN6O6 — CID 154651101

IUPACtert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)c(F)c3)c(=O)n2)CC1
InChIInChI=1S/C25H31FN6O6/c1-24(2,3)38-23(37)29-25(4,5)20(34)30-10-12-31(13-11-30)21(35)27-19-8-9-32(22(36)28-19)17-7-6-16(15-33)18(26)14-17/h6-9,14-15H,10-13H2,1-5H3,(H,29,37)(H,27,28,35,36)
InChIKeyIPHWCRDLGLNAQJ-UHFFFAOYSA-N
MW530.56 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 154651101) has the molecular formula C25H31FN6O6 and a molecular weight of 530.56 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID154651101
Molecular FormulaC25H31FN6O6
Molecular Weight530.56 g/mol
Exact Mass530.23
IUPAC Nametert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)c(F)c3)c(=O)n2)CC1
InChIInChI=1S/C25H31FN6O6/c1-24(2,3)38-23(37)29-25(4,5)20(34)30-10-12-31(13-11-30)21(35)27-19-8-9-32(22(36)28-19)17-7-6-16(15-33)18(26)14-17/h6-9,14-15H,10-13H2,1-5H3,(H,29,37)(H,27,28,35,36)
InChIKeyIPHWCRDLGLNAQJ-UHFFFAOYSA-N
XLogP2.16
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate 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 tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 154651101) is tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)c(F)c3)c(=O)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is IPHWCRDLGLNAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O6/c1-24(2,3)38-23(37)29-25(4,5)20(34)30-10-12-31(13-11-30)21(35)27-19-8-9-32(22(36)28-19)17-7-6-16(15-33)18(26)14-17/h6-9,14-15H,10-13H2,1-5H3,(H,29,37)(H,27,28,35,36).
What are the key properties of tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 530.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[1-(3-fluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154651101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).