4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one

C16H17ClFN5O — CID 86659374

IUPAC4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2CCNC(=O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H17ClFN5O/c1-10(11-2-4-12(18)5-3-11)20-16-21-13(17)8-14(22-16)23-7-6-19-15(24)9-23/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21,22)/t10-/m0/s1
InChIKeyRDCDGDZHOMNDOH-JTQLQIEISA-N
MW349.80 g/mol
LogP2.38
Rot. Bonds4

About 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one

4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one (PubChem CID 86659374) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one
PubChem CID86659374
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2CCNC(=O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H17ClFN5O/c1-10(11-2-4-12(18)5-3-11)20-16-21-13(17)8-14(22-16)23-7-6-19-15(24)9-23/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21,22)/t10-/m0/s1
InChIKeyRDCDGDZHOMNDOH-JTQLQIEISA-N
XLogP2.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ST-1006
CID 45257132
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(5-chloro-6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10599262
N4-(4-Fluorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 16061961
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 59467845
N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 2546490
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
CID 24791407
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenethylurea
CID 44409727
N4-(2-Chlorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 45257133
N4-(4-Chlorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 46228101
N4-(3-Chlorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 46228133

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one (CID 86659374) is 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one is C[C@H](Nc1nc(Cl)cc(N2CCNC(=O)C2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is RDCDGDZHOMNDOH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFN5O/c1-10(11-2-4-12(18)5-3-11)20-16-21-13(17)8-14(22-16)23-7-6-19-15(24)9-23/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21,22)/t10-/m0/s1.
What are the key properties of 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one?
4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 349.80 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 86659374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).