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

C20H13ClF2N4O — CID 57403911

IUPAC4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-6-7-24-11-25-17)10-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-9,11H,10H2,(H,26,28)
InChIKeyWBHJPYBUZDPYHI-UHFFFAOYSA-N
MW398.80 g/mol
LogP4.59
Rot. Bonds4

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

4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 57403911) has the molecular formula C20H13ClF2N4O and a molecular weight of 398.80 g/mol. Its IUPAC name is 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID57403911
Molecular FormulaC20H13ClF2N4O
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESO=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1
InChIInChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-6-7-24-11-25-17)10-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-9,11H,10H2,(H,26,28)
InChIKeyWBHJPYBUZDPYHI-UHFFFAOYSA-N
XLogP4.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 57403911) is 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one is O=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1.
What is the InChIKey of 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is WBHJPYBUZDPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O/c21-13-2-1-3-14(9-13)27(17-6-7-24-11-25-17)10-12-8-18(28)26-20-15(12)4-5-16(22)19(20)23/h1-9,11H,10H2,(H,26,28).
What are the key properties of 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 398.80 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-pyrimidin-4-ylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 57403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).