N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide

C25H20ClFN4O3 — CID 89266824

IUPACN-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
SMILESNc1ncnc(Oc2cccc(NC(=O)CCl)c2)c1-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C25H20ClFN4O3/c26-13-22(32)31-18-7-4-8-19(12-18)34-25-23(24(28)29-15-30-25)17-9-10-21(20(27)11-17)33-14-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,31,32)(H2,28,29,30)
InChIKeyJWCUQDABNIUSLX-UHFFFAOYSA-N
MW478.91 g/mol
LogP5.41
Rot. Bonds8

About N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide

N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide (PubChem CID 89266824) has the molecular formula C25H20ClFN4O3 and a molecular weight of 478.91 g/mol. Its IUPAC name is N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
PubChem CID89266824
Molecular FormulaC25H20ClFN4O3
Molecular Weight478.91 g/mol
Exact Mass478.12
IUPAC NameN-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
SMILESNc1ncnc(Oc2cccc(NC(=O)CCl)c2)c1-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C25H20ClFN4O3/c26-13-22(32)31-18-7-4-8-19(12-18)34-25-23(24(28)29-15-30-25)17-9-10-21(20(27)11-17)33-14-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,31,32)(H2,28,29,30)
InChIKeyJWCUQDABNIUSLX-UHFFFAOYSA-N
XLogP5.41
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.91
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225963
N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
CID 123774108
4-chloro-N-(3-phenylmethoxyphenyl)butanamide
CID 17161005
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 123706835
2-chloro-N-(2-phenylmethoxyphenyl)acetamide
CID 154832938
2-chloro-N-[4-(phenoxymethyl)phenyl]acetamide
CID 82108856
N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 71473852
6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine
CID 89266794
N-(3-methoxyphenyl)-2-(2-phenylmethoxyanilino)acetamide
CID 54827854
3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide
CID 163587065
4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 66669817

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide?
The IUPAC name of N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide (CID 89266824) is N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide is Nc1ncnc(Oc2cccc(NC(=O)CCl)c2)c1-c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide?
The InChIKey is JWCUQDABNIUSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O3/c26-13-22(32)31-18-7-4-8-19(12-18)34-25-23(24(28)29-15-30-25)17-9-10-21(20(27)11-17)33-14-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,31,32)(H2,28,29,30).
What are the key properties of N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide?
N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide has a molecular weight of 478.91 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide is sourced from PubChem (CID 89266824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).