N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide

C19H21ClN4O3 — CID 137253242

IUPACN-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)N1CCCC(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C19H21ClN4O3/c1-12-14(20)5-2-6-15(12)23-18(26)9-19(27)24-7-3-4-13(10-24)16-8-17(25)22-11-21-16/h2,5-6,8,11,13H,3-4,7,9-10H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyNYNDQHAMKJEGTK-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.47
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide

N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide (PubChem CID 137253242) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide
PubChem CID137253242
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)N1CCCC(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C19H21ClN4O3/c1-12-14(20)5-2-6-15(12)23-18(26)9-19(27)24-7-3-4-13(10-24)16-8-17(25)22-11-21-16/h2,5-6,8,11,13H,3-4,7,9-10H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyNYNDQHAMKJEGTK-UHFFFAOYSA-N
XLogP2.47
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 136948058
4-[(3S)-1-(6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136883288
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
(3R)-N-(3-chloro-2-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 126434611
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
4-[(3S)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136801295
4-[1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136967921
N-(2,6-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952397
(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137043793
3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137028643
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949524

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide (CID 137253242) is N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide is Cc1c(Cl)cccc1NC(=O)CC(=O)N1CCCC(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide?
The InChIKey is NYNDQHAMKJEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-12-14(20)5-2-6-15(12)23-18(26)9-19(27)24-7-3-4-13(10-24)16-8-17(25)22-11-21-16/h2,5-6,8,11,13H,3-4,7,9-10H2,1H3,(H,23,26)(H,21,22,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide?
N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide has a molecular weight of 388.86 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 137253242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).