fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate

C24H19ClFN5O4 — CID 176554047

IUPACfluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
SMILESCN(C)C(=O)Oc1c(C(Nc2ncccn2)c2ccc(C(=O)OF)cc2)cc(Cl)c2cccnc12
InChIInChI=1S/C24H19ClFN5O4/c1-31(2)24(33)34-21-17(13-18(25)16-5-3-10-27-20(16)21)19(30-23-28-11-4-12-29-23)14-6-8-15(9-7-14)22(32)35-26/h3-13,19H,1-2H3,(H,28,29,30)
InChIKeyYVUBJKJYZWAQQR-UHFFFAOYSA-N
MW495.90 g/mol
LogP4.98
Rot. Bonds6

About fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate

fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate (PubChem CID 176554047) has the molecular formula C24H19ClFN5O4 and a molecular weight of 495.90 g/mol. Its IUPAC name is fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namefluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
PubChem CID176554047
Molecular FormulaC24H19ClFN5O4
Molecular Weight495.90 g/mol
Exact Mass495.11
IUPAC Namefluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
SMILESCN(C)C(=O)Oc1c(C(Nc2ncccn2)c2ccc(C(=O)OF)cc2)cc(Cl)c2cccnc12
InChIInChI=1S/C24H19ClFN5O4/c1-31(2)24(33)34-21-17(13-18(25)16-5-3-10-27-20(16)21)19(30-23-28-11-4-12-29-23)14-6-8-15(9-7-14)22(32)35-26/h3-13,19H,1-2H3,(H,28,29,30)
InChIKeyYVUBJKJYZWAQQR-UHFFFAOYSA-N
XLogP4.98
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate with MolForge

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Related Compounds

[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320356
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
CID 174319482
[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
CID 176554010
4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 176554012
N-[(R)-(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]-4-methoxybenzamide
CID 2259163
[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553985
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-methylpropanamide
CID 3138762
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]acetamide
CID 2920402
[8-[[5-(dimethylcarbamoyloxy)quinolin-8-yl]methyl]quinolin-5-yl] N,N-dimethylcarbamate
CID 140575764
[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate
CID 46862050

Frequently Asked Questions

What is the IUPAC name of fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate?
The IUPAC name of fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate (CID 176554047) is fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate.
What is the SMILES notation for fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate?
The canonical SMILES for fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate is CN(C)C(=O)Oc1c(C(Nc2ncccn2)c2ccc(C(=O)OF)cc2)cc(Cl)c2cccnc12.
What is the InChIKey of fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate?
The InChIKey is YVUBJKJYZWAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O4/c1-31(2)24(33)34-21-17(13-18(25)16-5-3-10-27-20(16)21)19(30-23-28-11-4-12-29-23)14-6-8-15(9-7-14)22(32)35-26/h3-13,19H,1-2H3,(H,28,29,30).
What are the key properties of fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate?
fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate has a molecular weight of 495.90 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate is sourced from PubChem (CID 176554047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).