tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate

C10H14ClN5O2 — CID 75176102

IUPACtert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c(N)ncnc1Cl
InChIInChI=1S/C10H14ClN5O2/c1-10(2,3)18-9(17)16-15-4-6-7(11)13-5-14-8(6)12/h4-5H,1-3H3,(H,16,17)(H2,12,13,14)/b15-4+
InChIKeyIQYKZYJEZUFSMT-SYZQJQIISA-N
MW271.71 g/mol
LogP1.57
Rot. Bonds2

About tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate

tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate (PubChem CID 75176102) has the molecular formula C10H14ClN5O2 and a molecular weight of 271.71 g/mol. Its IUPAC name is tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate
PubChem CID75176102
Molecular FormulaC10H14ClN5O2
Molecular Weight271.71 g/mol
Exact Mass271.08
IUPAC Nametert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c(N)ncnc1Cl
InChIInChI=1S/C10H14ClN5O2/c1-10(2,3)18-9(17)16-15-4-6-7(11)13-5-14-8(6)12/h4-5H,1-3H3,(H,16,17)(H2,12,13,14)/b15-4+
InChIKeyIQYKZYJEZUFSMT-SYZQJQIISA-N
XLogP1.57
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]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-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate (CID 75176102) is tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1c(N)ncnc1Cl.
What is the InChIKey of tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate?
The InChIKey is IQYKZYJEZUFSMT-SYZQJQIISA-N. The full InChI is InChI=1S/C10H14ClN5O2/c1-10(2,3)18-9(17)16-15-4-6-7(11)13-5-14-8(6)12/h4-5H,1-3H3,(H,16,17)(H2,12,13,14)/b15-4+.
What are the key properties of tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate has a molecular weight of 271.71 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 75176102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).