tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate

C17H19FN4O2 — CID 89245911

IUPACtert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate
SMILESCc1ccc(/C(=N\NC(=O)OC(C)(C)C)c2cncnc2)c(F)c1
InChIInChI=1S/C17H19FN4O2/c1-11-5-6-13(14(18)7-11)15(12-8-19-10-20-9-12)21-22-16(23)24-17(2,3)4/h5-10H,1-4H3,(H,22,23)/b21-15-
InChIKeyRJVOYLGLHMHATQ-QNGOZBTKSA-N
MW330.36 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate

tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate (PubChem CID 89245911) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate
PubChem CID89245911
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Nametert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate
SMILESCc1ccc(/C(=N\NC(=O)OC(C)(C)C)c2cncnc2)c(F)c1
InChIInChI=1S/C17H19FN4O2/c1-11-5-6-13(14(18)7-11)15(12-8-19-10-20-9-12)21-22-16(23)24-17(2,3)4/h5-10H,1-4H3,(H,22,23)/b21-15-
InChIKeyRJVOYLGLHMHATQ-QNGOZBTKSA-N
XLogP3.20
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate (CID 89245911) is tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate is Cc1ccc(/C(=N\NC(=O)OC(C)(C)C)c2cncnc2)c(F)c1.
What is the InChIKey of tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate?
The InChIKey is RJVOYLGLHMHATQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11-5-6-13(14(18)7-11)15(12-8-19-10-20-9-12)21-22-16(23)24-17(2,3)4/h5-10H,1-4H3,(H,22,23)/b21-15-.
What are the key properties of tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate?
tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate has a molecular weight of 330.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate is sourced from PubChem (CID 89245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).