N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C18H20FN5O2 — CID 108946407

IUPACN-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CC(=O)N1CCN(c2ncccn2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C18H20FN5O2/c19-15-4-2-14(3-5-15)13-22-16(25)12-17(26)23-8-10-24(11-9-23)18-20-6-1-7-21-18/h1-7H,8-13H2,(H,22,25)
InChIKeyNHIUATMTSFUYQV-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.97
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108946407) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108946407
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CC(=O)N1CCN(c2ncccn2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C18H20FN5O2/c19-15-4-2-14(3-5-15)13-22-16(25)12-17(26)23-8-10-24(11-9-23)18-20-6-1-7-21-18/h1-7H,8-13H2,(H,22,25)
InChIKeyNHIUATMTSFUYQV-UHFFFAOYSA-N
XLogP0.97
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.97
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-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
3-oxo-N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108940649
(3R)-N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95826652
N-[2-(dimethylamino)ethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943839
3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
N-[(4-chlorophenyl)methyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108507791
N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108977459

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108946407) is N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is O=C(CC(=O)N1CCN(c2ncccn2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is NHIUATMTSFUYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-15-4-2-14(3-5-15)13-22-16(25)12-17(26)23-8-10-24(11-9-23)18-20-6-1-7-21-18/h1-7H,8-13H2,(H,22,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 357.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108946407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).