[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

C21H24N6O6 — CID 175366229

IUPAC[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1
InChIInChI=1S/C21H24N6O6/c1-21(2,33-18(22)30)17(29)25-9-11-26(12-10-25)19(31)23-16-7-8-27(20(32)24-16)15-5-3-14(13-28)4-6-15/h3-8,13H,9-12H2,1-2H3,(H2,22,30)(H,23,24,31,32)
InChIKeyDOYCQSQNLYNZKE-UHFFFAOYSA-N
MW456.46 g/mol
LogP0.60
Rot. Bonds5

About [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (PubChem CID 175366229) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
PubChem CID175366229
Molecular FormulaC21H24N6O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1
InChIInChI=1S/C21H24N6O6/c1-21(2,33-18(22)30)17(29)25-9-11-26(12-10-25)19(31)23-16-7-8-27(20(32)24-16)15-5-3-14(13-28)4-6-15/h3-8,13H,9-12H2,1-2H3,(H2,22,30)(H,23,24,31,32)
InChIKeyDOYCQSQNLYNZKE-UHFFFAOYSA-N
XLogP0.60
TPSA156.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175190642
[1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175195678
tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate
CID 154651718
[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate
CID 175201226
4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651071
[1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175195667
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(methylamino)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652658
[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxopropoxy)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl]carbamic acid
CID 154997833
N-[1-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650820
N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154652630
tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154650657
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006500

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (CID 175366229) is [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is CC(C)(OC(N)=O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1.
What is the InChIKey of [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The InChIKey is DOYCQSQNLYNZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6/c1-21(2,33-18(22)30)17(29)25-9-11-26(12-10-25)19(31)23-16-7-8-27(20(32)24-16)15-5-3-14(13-28)4-6-15/h3-8,13H,9-12H2,1-2H3,(H2,22,30)(H,23,24,31,32).
What are the key properties of [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate has a molecular weight of 456.46 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175366229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).