4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C19H22N6O5 — CID 154651071

IUPAC4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1
InChIInChI=1S/C19H22N6O5/c20-15(12-27)17(28)23-7-9-24(10-8-23)18(29)21-16-5-6-25(19(30)22-16)14-3-1-13(11-26)2-4-14/h1-6,11,15,27H,7-10,12,20H2,(H,21,22,29,30)
InChIKeySGDXSCDONKFPAT-UHFFFAOYSA-N
MW414.42 g/mol
LogP-0.96
Rot. Bonds5

About 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154651071) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154651071
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1
InChIInChI=1S/C19H22N6O5/c20-15(12-27)17(28)23-7-9-24(10-8-23)18(29)21-16-5-6-25(19(30)22-16)14-3-1-13(11-26)2-4-14/h1-6,11,15,27H,7-10,12,20H2,(H,21,22,29,30)
InChIKeySGDXSCDONKFPAT-UHFFFAOYSA-N
XLogP-0.96
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-hydroxypropanoyl)-N-[1-[4-[[(5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006292
4-(2-amino-3-hydroxypropanoyl)-N-[1-[4-[2-(3-aminopyrrolidin-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652359
[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175366229
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
N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155008500
N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650934
N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651386
N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154997530
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(methylamino)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652658
N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride
CID 162716187
N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide
CID 154650828
N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide
CID 154650347

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154651071) is 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is NC(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1.
What is the InChIKey of 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is SGDXSCDONKFPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5/c20-15(12-27)17(28)23-7-9-24(10-8-23)18(29)21-16-5-6-25(19(30)22-16)14-3-1-13(11-26)2-4-14/h1-6,11,15,27H,7-10,12,20H2,(H,21,22,29,30).
What are the key properties of 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 414.42 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-hydroxypropanoyl)-N-[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154651071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).