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

C22H18ClF2N5O — CID 25181487

IUPAC4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCN(C)c1ccnc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C22H18ClF2N5O/c1-29(2)18-8-9-26-22(27-18)30(15-5-3-4-14(23)11-15)12-13-10-19(31)28-21-16(13)6-7-17(24)20(21)25/h3-11H,12H2,1-2H3,(H,28,31)
InChIKeyMOZGZJNHCOYTEW-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.65
Rot. Bonds5

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

4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 25181487) has the molecular formula C22H18ClF2N5O and a molecular weight of 441.87 g/mol. Its IUPAC name is 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID25181487
Molecular FormulaC22H18ClF2N5O
Molecular Weight441.87 g/mol
Exact Mass441.12
IUPAC Name4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCN(C)c1ccnc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIInChI=1S/C22H18ClF2N5O/c1-29(2)18-8-9-26-22(27-18)30(15-5-3-4-14(23)11-15)12-13-10-19(31)28-21-16(13)6-7-17(24)20(21)25/h3-11H,12H2,1-2H3,(H,28,31)
InChIKeyMOZGZJNHCOYTEW-UHFFFAOYSA-N
XLogP4.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 25181487) is 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is CN(C)c1ccnc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is MOZGZJNHCOYTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O/c1-29(2)18-8-9-26-22(27-18)30(15-5-3-4-14(23)11-15)12-13-10-19(31)28-21-16(13)6-7-17(24)20(21)25/h3-11H,12H2,1-2H3,(H,28,31).
What are the key properties of 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 441.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-N-[4-(dimethylamino)pyrimidin-2-yl]anilino)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 25181487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).