4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one

C21H15ClF2N4O — CID 57393301

IUPAC4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C21H15ClF2N4O/c1-12-25-8-7-18(26-12)28(15-4-2-3-14(22)10-15)11-13-9-19(29)27-21-16(13)5-6-17(23)20(21)24/h2-10H,11H2,1H3,(H,27,29)
InChIKeyTWGUONSTRXYYMR-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.90
Rot. Bonds4

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

4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 57393301) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID57393301
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C21H15ClF2N4O/c1-12-25-8-7-18(26-12)28(15-4-2-3-14(22)10-15)11-13-9-19(29)27-21-16(13)5-6-17(23)20(21)24/h2-10H,11H2,1H3,(H,27,29)
InChIKeyTWGUONSTRXYYMR-UHFFFAOYSA-N
XLogP4.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.90
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-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 57393301) is 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is Cc1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is TWGUONSTRXYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c1-12-25-8-7-18(26-12)28(15-4-2-3-14(22)10-15)11-13-9-19(29)27-21-16(13)5-6-17(23)20(21)24/h2-10H,11H2,1H3,(H,27,29).
What are the key properties of 4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 412.83 g/mol, XLogP of 4.90, 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-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 57393301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).