tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate

C15H18ClFN4O2 — CID 139565309

IUPACtert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(Nc2nc(Cl)ncc2F)C=CC1
InChIInChI=1S/C15H18ClFN4O2/c1-15(2,3)23-14(22)20-10-6-4-5-9(7-10)19-12-11(17)8-18-13(16)21-12/h4-5,7-8,10H,6H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyLUEWXACUTXKZQN-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate

tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate (PubChem CID 139565309) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate
PubChem CID139565309
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Nametert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(Nc2nc(Cl)ncc2F)C=CC1
InChIInChI=1S/C15H18ClFN4O2/c1-15(2,3)23-14(22)20-10-6-4-5-9(7-10)19-12-11(17)8-18-13(16)21-12/h4-5,7-8,10H,6H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyLUEWXACUTXKZQN-UHFFFAOYSA-N
XLogP3.42
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]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-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate (CID 139565309) is tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=C(Nc2nc(Cl)ncc2F)C=CC1.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate?
The InChIKey is LUEWXACUTXKZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c1-15(2,3)23-14(22)20-10-6-4-5-9(7-10)19-12-11(17)8-18-13(16)21-12/h4-5,7-8,10H,6H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate?
tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate has a molecular weight of 340.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexa-2,4-dien-1-yl]carbamate is sourced from PubChem (CID 139565309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).