tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate

C23H31ClFN5O3 — CID 91616883

IUPACtert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate
SMILESCC(C)(CCCNC(=O)OC(C)(C)C)CN(NC(=O)c1ccc(F)cc1)c1ccnc(Cl)n1
InChIInChI=1S/C23H31ClFN5O3/c1-22(2,3)33-21(32)27-13-6-12-23(4,5)15-30(18-11-14-26-20(24)28-18)29-19(31)16-7-9-17(25)10-8-16/h7-11,14H,6,12-13,15H2,1-5H3,(H,27,32)(H,29,31)
InChIKeyKHTHTADYMWFGJP-UHFFFAOYSA-N
MW479.98 g/mol
LogP4.75
Rot. Bonds9

About tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate

tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate (PubChem CID 91616883) has the molecular formula C23H31ClFN5O3 and a molecular weight of 479.98 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate
PubChem CID91616883
Molecular FormulaC23H31ClFN5O3
Molecular Weight479.98 g/mol
Exact Mass479.21
IUPAC Nametert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate
SMILESCC(C)(CCCNC(=O)OC(C)(C)C)CN(NC(=O)c1ccc(F)cc1)c1ccnc(Cl)n1
InChIInChI=1S/C23H31ClFN5O3/c1-22(2,3)33-21(32)27-13-6-12-23(4,5)15-30(18-11-14-26-20(24)28-18)29-19(31)16-7-9-17(25)10-8-16/h7-11,14H,6,12-13,15H2,1-5H3,(H,27,32)(H,29,31)
InChIKeyKHTHTADYMWFGJP-UHFFFAOYSA-N
XLogP4.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide
CID 70327516
N'-(2-chloropyrimidin-4-yl)-4-methyl-N'-(3-methylbutyl)benzohydrazide
CID 143197031
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
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tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
CID 72943143
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
N-tert-butyl-N'-(4-fluorobenzoyl)-4-methylbenzohydrazide
CID 23164438
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate (CID 91616883) is tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate is CC(C)(CCCNC(=O)OC(C)(C)C)CN(NC(=O)c1ccc(F)cc1)c1ccnc(Cl)n1.
What is the InChIKey of tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate?
The InChIKey is KHTHTADYMWFGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O3/c1-22(2,3)33-21(32)27-13-6-12-23(4,5)15-30(18-11-14-26-20(24)28-18)29-19(31)16-7-9-17(25)10-8-16/h7-11,14H,6,12-13,15H2,1-5H3,(H,27,32)(H,29,31).
What are the key properties of tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate?
tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate has a molecular weight of 479.98 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate is sourced from PubChem (CID 91616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).