4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide

C19H24ClN5O5 — CID 137415160

IUPAC4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(CCOCCCl)c(=O)n2)cc1
InChIInChI=1S/C19H24ClN5O5/c1-19(21,12-26)17(28)22-14-4-2-13(3-5-14)16(27)23-15-6-8-25(18(29)24-15)9-11-30-10-7-20/h2-6,8,26H,7,9-12,21H2,1H3,(H,22,28)(H,23,24,27,29)
InChIKeyDTUGPSXGLBBMGV-UHFFFAOYSA-N
MW437.88 g/mol
LogP0.40
Rot. Bonds10

About 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide

4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 137415160) has the molecular formula C19H24ClN5O5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID137415160
Molecular FormulaC19H24ClN5O5
Molecular Weight437.88 g/mol
Exact Mass437.15
IUPAC Name4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(CCOCCCl)c(=O)n2)cc1
InChIInChI=1S/C19H24ClN5O5/c1-19(21,12-26)17(28)22-14-4-2-13(3-5-14)16(27)23-15-6-8-25(18(29)24-15)9-11-30-10-7-20/h2-6,8,26H,7,9-12,21H2,1H3,(H,22,28)(H,23,24,27,29)
InChIKeyDTUGPSXGLBBMGV-UHFFFAOYSA-N
XLogP0.40
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide
CID 137415126
4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxopyrimidin-4-yl]benzamide
CID 137415346
2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide
CID 137415433
(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide
CID 142516129
ethyl 5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypentanoate
CID 10832294
diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
CID 101233783
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 143188431
N-(1-acetamidoethylidene)-4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]benzamide
CID 137415409
(2S)-2-amino-3-hydroxy-N-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropanamide
CID 11639348
N-[1-[3-[1-(2-chloroethoxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 71342205
tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
CID 55547621
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide (CID 137415160) is 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide is CC(N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(CCOCCCl)c(=O)n2)cc1.
What is the InChIKey of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is DTUGPSXGLBBMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O5/c1-19(21,12-26)17(28)22-14-4-2-13(3-5-14)16(27)23-15-6-8-25(18(29)24-15)9-11-30-10-7-20/h2-6,8,26H,7,9-12,21H2,1H3,(H,22,28)(H,23,24,27,29).
What are the key properties of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide?
4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 437.88 g/mol, XLogP of 0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[2-(2-chloroethoxy)ethyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 137415160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).