benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate

C30H35FN4O6 — CID 71190500

IUPACbenzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate
SMILESCCCCOc1c(OC)nc(C(C)(C)NC(=O)OCc2ccccc2)nc1C(=O)NCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O6/c1-5-6-16-40-25-24(26(37)32-18-23(36)17-20-12-14-22(31)15-13-20)33-28(34-27(25)39-4)30(2,3)35-29(38)41-19-21-10-8-7-9-11-21/h7-15H,5-6,16-19H2,1-4H3,(H,32,37)(H,35,38)
InChIKeyZHNRPIQADWUWAD-UHFFFAOYSA-N
MW566.63 g/mol
LogP4.51
Rot. Bonds14

About benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate

benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate (PubChem CID 71190500) has the molecular formula C30H35FN4O6 and a molecular weight of 566.63 g/mol. Its IUPAC name is benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate
PubChem CID71190500
Molecular FormulaC30H35FN4O6
Molecular Weight566.63 g/mol
Exact Mass566.25
IUPAC Namebenzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate
SMILESCCCCOc1c(OC)nc(C(C)(C)NC(=O)OCc2ccccc2)nc1C(=O)NCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O6/c1-5-6-16-40-25-24(26(37)32-18-23(36)17-20-12-14-22(31)15-13-20)33-28(34-27(25)39-4)30(2,3)35-29(38)41-19-21-10-8-7-9-11-21/h7-15H,5-6,16-19H2,1-4H3,(H,32,37)(H,35,38)
InChIKeyZHNRPIQADWUWAD-UHFFFAOYSA-N
XLogP4.51
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate
CID 71190525
3-butoxy-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 70794623
2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide
CID 59346698
benzyl N-(6-butoxy-3-pyridinyl)carbamate
CID 42691168
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 101435256
4-N-[(4-fluorophenyl)methyl]-5,6-dimethoxypyrimidine-2,4-dicarboxamide
CID 69239871
2-[2-(dimethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-methoxypyrimidine-4-carboxamide
CID 21112190
benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
5-(4-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103819682
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate (CID 71190500) is benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate is CCCCOc1c(OC)nc(C(C)(C)NC(=O)OCc2ccccc2)nc1C(=O)NCC(=O)Cc1ccc(F)cc1.
What is the InChIKey of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate?
The InChIKey is ZHNRPIQADWUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-5-6-16-40-25-24(26(37)32-18-23(36)17-20-12-14-22(31)15-13-20)33-28(34-27(25)39-4)30(2,3)35-29(38)41-19-21-10-8-7-9-11-21/h7-15H,5-6,16-19H2,1-4H3,(H,32,37)(H,35,38).
What are the key properties of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate?
benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate has a molecular weight of 566.63 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-methoxypyrimidin-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71190500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).