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

C16H16ClFN4O — CID 86659383

IUPAC1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2CCCC2=O)n1)c1ccc(F)cc1
InChIInChI=1S/C16H16ClFN4O/c1-10(11-4-6-12(18)7-5-11)19-16-20-13(17)9-14(21-16)22-8-2-3-15(22)23/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyHFLPTGRDUFPEDL-JTQLQIEISA-N
MW334.78 g/mol
LogP3.57
Rot. Bonds4

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

1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 86659383) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
PubChem CID86659383
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2CCCC2=O)n1)c1ccc(F)cc1
InChIInChI=1S/C16H16ClFN4O/c1-10(11-4-6-12(18)7-5-11)19-16-20-13(17)9-14(21-16)22-8-2-3-15(22)23/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyHFLPTGRDUFPEDL-JTQLQIEISA-N
XLogP3.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one (CID 86659383) is 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one is C[C@H](Nc1nc(Cl)cc(N2CCCC2=O)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one?
The InChIKey is HFLPTGRDUFPEDL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClFN4O/c1-10(11-4-6-12(18)7-5-11)19-16-20-13(17)9-14(21-16)22-8-2-3-15(22)23/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one?
1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one has a molecular weight of 334.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 86659383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).