N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide

C18H21ClF2N4O3 — CID 69353897

IUPACN-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C
InChIInChI=1S/C18H21ClF2N4O3/c1-10(2)25-17(27)15(19)16(24-18(25)23-7-6-22-11(3)26)28-9-12-4-5-13(20)8-14(12)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyZAJQXLOBSMVLBE-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.88
Rot. Bonds8

About N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide

N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 69353897) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide
PubChem CID69353897
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC NameN-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C
InChIInChI=1S/C18H21ClF2N4O3/c1-10(2)25-17(27)15(19)16(24-18(25)23-7-6-22-11(3)26)28-9-12-4-5-13(20)8-14(12)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyZAJQXLOBSMVLBE-UHFFFAOYSA-N
XLogP2.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 11496499
2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11512393
2-[(1-Acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11526183
4-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
CID 11531760
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one
CID 11532403
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide
CID 11547368
N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767
2-(3-Aminopyrrolidin-1-yl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11555848
N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxyacetamide
CID 11561029
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]acetamide
CID 11568182
2-(2-Aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 11584580
2-(2-Aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11584581

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide (CID 69353897) is N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C.
What is the InChIKey of N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide?
The InChIKey is ZAJQXLOBSMVLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O3/c1-10(2)25-17(27)15(19)16(24-18(25)23-7-6-22-11(3)26)28-9-12-4-5-13(20)8-14(12)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide?
N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 414.84 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 69353897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).