4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one

C21H15ClF2N4O — CID 68891862

IUPAC4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCC(c1cc(=O)[nH]c2c(F)c(F)ccc12)N(c1cccc(Cl)c1)c1ncccn1
InChIInChI=1S/C21H15ClF2N4O/c1-12(16-11-18(29)27-20-15(16)6-7-17(23)19(20)24)28(21-25-8-3-9-26-21)14-5-2-4-13(22)10-14/h2-12H,1H3,(H,27,29)
InChIKeyCIJFXRMCMWWBOX-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.15
Rot. Bonds4

About 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one

4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 68891862) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID68891862
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCC(c1cc(=O)[nH]c2c(F)c(F)ccc12)N(c1cccc(Cl)c1)c1ncccn1
InChIInChI=1S/C21H15ClF2N4O/c1-12(16-11-18(29)27-20-15(16)6-7-17(23)19(20)24)28(21-25-8-3-9-26-21)14-5-2-4-13(22)10-14/h2-12H,1H3,(H,27,29)
InChIKeyCIJFXRMCMWWBOX-UHFFFAOYSA-N
XLogP5.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one (CID 68891862) is 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one is CC(c1cc(=O)[nH]c2c(F)c(F)ccc12)N(c1cccc(Cl)c1)c1ncccn1.
What is the InChIKey of 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is CIJFXRMCMWWBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c1-12(16-11-18(29)27-20-15(16)6-7-17(23)19(20)24)28(21-25-8-3-9-26-21)14-5-2-4-13(22)10-14/h2-12H,1H3,(H,27,29).
What are the key properties of 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one?
4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 412.83 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-N-pyrimidin-2-ylanilino)ethyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 68891862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).