N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide

C14H14BrClFN5O — CID 59354098

IUPACN-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br
InChIInChI=1S/C14H14BrClFN5O/c1-8(23)18-4-5-19-13-10(15)7-20-14(22-13)21-9-2-3-12(17)11(16)6-9/h2-3,6-7H,4-5H2,1H3,(H,18,23)(H2,19,20,21,22)
InChIKeyRGQRKRDGISSQLB-UHFFFAOYSA-N
MW402.66 g/mol
LogP3.32
Rot. Bonds6

About N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59354098) has the molecular formula C14H14BrClFN5O and a molecular weight of 402.66 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID59354098
Molecular FormulaC14H14BrClFN5O
Molecular Weight402.66 g/mol
Exact Mass401.01
IUPAC NameN-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br
InChIInChI=1S/C14H14BrClFN5O/c1-8(23)18-4-5-19-13-10(15)7-20-14(22-13)21-9-2-3-12(17)11(16)6-9/h2-3,6-7H,4-5H2,1H3,(H,18,23)(H2,19,20,21,22)
InChIKeyRGQRKRDGISSQLB-UHFFFAOYSA-N
XLogP3.32
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide (CID 59354098) is N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.
What is the InChIKey of N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is RGQRKRDGISSQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN5O/c1-8(23)18-4-5-19-13-10(15)7-20-14(22-13)21-9-2-3-12(17)11(16)6-9/h2-3,6-7H,4-5H2,1H3,(H,18,23)(H2,19,20,21,22).
What are the key properties of N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 402.66 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59354098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).