N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C18H20ClN5O2 — CID 108950998

IUPACN-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20ClN5O2/c1-13-11-14(19)3-4-15(13)22-16(25)12-17(26)23-7-9-24(10-8-23)18-20-5-2-6-21-18/h2-6,11H,7-10,12H2,1H3,(H,22,25)
InChIKeyKTAPRXNZXFNWEY-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.12
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108950998) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108950998
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC NameN-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20ClN5O2/c1-13-11-14(19)3-4-15(13)22-16(25)12-17(26)23-7-9-24(10-8-23)18-20-5-2-6-21-18/h2-6,11H,7-10,12H2,1H3,(H,22,25)
InChIKeyKTAPRXNZXFNWEY-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951000
N-[5-chloro-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]propanamide
CID 131913533
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570264
N-[4-(dimethylamino)phenyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951025
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
3-oxo-N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108940649
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
N-(4-chloro-2-methylphenyl)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108978954
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108950998) is N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is Cc1cc(Cl)ccc1NC(=O)CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is KTAPRXNZXFNWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-13-11-14(19)3-4-15(13)22-16(25)12-17(26)23-7-9-24(10-8-23)18-20-5-2-6-21-18/h2-6,11H,7-10,12H2,1H3,(H,22,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 373.84 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108950998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).