tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate

C16H18FIN4O2 — CID 89434791

IUPACtert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2nc(CI)ncc2F)c1
InChIInChI=1S/C16H18FIN4O2/c1-16(2,3)24-15(23)21-11-6-4-5-10(7-11)20-14-12(17)9-19-13(8-18)22-14/h4-7,9H,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyYKLIQYGYKIOIDN-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 89434791) has the molecular formula C16H18FIN4O2 and a molecular weight of 444.25 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID89434791
Molecular FormulaC16H18FIN4O2
Molecular Weight444.25 g/mol
Exact Mass444.05
IUPAC Nametert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2nc(CI)ncc2F)c1
InChIInChI=1S/C16H18FIN4O2/c1-16(2,3)24-15(23)21-11-6-4-5-10(7-11)20-14-12(17)9-19-13(8-18)22-14/h4-7,9H,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyYKLIQYGYKIOIDN-UHFFFAOYSA-N
XLogP4.64
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate
CID 89434786
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
CID 176883769
4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 174771463
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
CID 107240029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate (CID 89434791) is tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2nc(CI)ncc2F)c1.
What is the InChIKey of tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is YKLIQYGYKIOIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FIN4O2/c1-16(2,3)24-15(23)21-11-6-4-5-10(7-11)20-14-12(17)9-19-13(8-18)22-14/h4-7,9H,8H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 444.25 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 89434791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).