N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide

C22H21ClF2N4O3 — CID 166797958

IUPACN-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(C)F)nc3)cc(=O)[nH]2)c1F
InChIInChI=1S/C22H21ClF2N4O3/c1-3-4-17(30)26-11-14-5-7-15(23)20(21(14)25)22-28-16(9-18(31)29-22)13-6-8-19(27-10-13)32-12(2)24/h5-10,12H,3-4,11H2,1-2H3,(H,26,30)(H,28,29,31)
InChIKeyHMCOBAXXNVZZQM-UHFFFAOYSA-N
MW462.88 g/mol
LogP4.40
Rot. Bonds8

About N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide

N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide (PubChem CID 166797958) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide
PubChem CID166797958
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(C)F)nc3)cc(=O)[nH]2)c1F
InChIInChI=1S/C22H21ClF2N4O3/c1-3-4-17(30)26-11-14-5-7-15(23)20(21(14)25)22-28-16(9-18(31)29-22)13-6-8-19(27-10-13)32-12(2)24/h5-10,12H,3-4,11H2,1-2H3,(H,26,30)(H,28,29,31)
InChIKeyHMCOBAXXNVZZQM-UHFFFAOYSA-N
XLogP4.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-chloro-2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301872
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301831
N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 137301810
5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
CID 175208680
N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
CID 137301883
2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one
CID 150866388
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301823
3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 175215669
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-[4-(difluoromethoxy)-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223804
3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175210116

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide (CID 166797958) is N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(C)F)nc3)cc(=O)[nH]2)c1F.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide?
The InChIKey is HMCOBAXXNVZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-3-4-17(30)26-11-14-5-7-15(23)20(21(14)25)22-28-16(9-18(31)29-22)13-6-8-19(27-10-13)32-12(2)24/h5-10,12H,3-4,11H2,1-2H3,(H,26,30)(H,28,29,31).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide?
N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide has a molecular weight of 462.88 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 166797958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).