4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one

C21H15ClF2N4O — CID 25210916

IUPAC4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1cccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cc(Cl)ncn2)c1
InChIInChI=1S/C21H15ClF2N4O/c1-12-3-2-4-14(7-12)28(18-9-17(22)25-11-26-18)10-13-8-19(29)27-21-15(13)5-6-16(23)20(21)24/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyVBJJPBXCQWYPJU-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.90
Rot. Bonds4

About 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one

4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 25210916) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID25210916
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1cccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cc(Cl)ncn2)c1
InChIInChI=1S/C21H15ClF2N4O/c1-12-3-2-4-14(7-12)28(18-9-17(22)25-11-26-18)10-13-8-19(29)27-21-15(13)5-6-16(23)20(21)24/h2-9,11H,10H2,1H3,(H,27,29)
InChIKeyVBJJPBXCQWYPJU-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-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 25210916) is 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one is Cc1cccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cc(Cl)ncn2)c1.
What is the InChIKey of 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is VBJJPBXCQWYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c1-12-3-2-4-14(7-12)28(18-9-17(22)25-11-26-18)10-13-8-19(29)27-21-15(13)5-6-16(23)20(21)24/h2-9,11H,10H2,1H3,(H,27,29).
What are the key properties of 4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)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-[(N-(6-chloropyrimidin-4-yl)-3-methylanilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 25210916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).