tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate

C15H19ClN6O2 — CID 141416560

IUPACtert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2nc(NN)ncc2Cl)c1
InChIInChI=1S/C15H19ClN6O2/c1-15(2,3)24-14(23)20-10-6-4-5-9(7-10)19-12-11(16)8-18-13(21-12)22-17/h4-8H,17H2,1-3H3,(H,20,23)(H2,18,19,21,22)
InChIKeyIESHVICFFKPSSZ-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate

tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate (PubChem CID 141416560) has the molecular formula C15H19ClN6O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
PubChem CID141416560
Molecular FormulaC15H19ClN6O2
Molecular Weight350.81 g/mol
Exact Mass350.13
IUPAC Nametert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2nc(NN)ncc2Cl)c1
InChIInChI=1S/C15H19ClN6O2/c1-15(2,3)24-14(23)20-10-6-4-5-9(7-10)19-12-11(16)8-18-13(21-12)22-17/h4-8H,17H2,1-3H3,(H,20,23)(H2,18,19,21,22)
InChIKeyIESHVICFFKPSSZ-UHFFFAOYSA-N
XLogP3.51
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609
tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
tert-butyl N-[3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propylsulfamoyl]carbamate
CID 177203936
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
5-chloro-N-(3,5-dimethoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80919912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate (CID 141416560) is tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2nc(NN)ncc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate?
The InChIKey is IESHVICFFKPSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O2/c1-15(2,3)24-14(23)20-10-6-4-5-9(7-10)19-12-11(16)8-18-13(21-12)22-17/h4-8H,17H2,1-3H3,(H,20,23)(H2,18,19,21,22).
What are the key properties of tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate?
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate has a molecular weight of 350.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate is sourced from PubChem (CID 141416560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).