tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate

C15H22FN3O2 — CID 166992257

IUPACtert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate
SMILESCc1ncc(CC/C(=C/F)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H22FN3O2/c1-11-17-9-13(10-18-11)6-5-12(7-16)8-19-14(20)21-15(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,19,20)/b12-7-
InChIKeyNXHBMMLUGVRWOG-GHXNOFRVSA-N
MW295.36 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate

tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate (PubChem CID 166992257) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate
PubChem CID166992257
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Nametert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate
SMILESCc1ncc(CC/C(=C/F)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H22FN3O2/c1-11-17-9-13(10-18-11)6-5-12(7-16)8-19-14(20)21-15(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,19,20)/b12-7-
InChIKeyNXHBMMLUGVRWOG-GHXNOFRVSA-N
XLogP3.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate (CID 166992257) is tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate is Cc1ncc(CC/C(=C/F)CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate?
The InChIKey is NXHBMMLUGVRWOG-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-11-17-9-13(10-18-11)6-5-12(7-16)8-19-14(20)21-15(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,19,20)/b12-7-.
What are the key properties of tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate?
tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate has a molecular weight of 295.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z)-2-(fluoromethylidene)-4-(2-methylpyrimidin-5-yl)butyl]carbamate is sourced from PubChem (CID 166992257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).