tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate

C10H12Cl2N4O2 — CID 24862144

IUPACtert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c(Cl)ncnc1Cl
InChIInChI=1S/C10H12Cl2N4O2/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)/b15-4+
InChIKeyATVNNSMWBAQDOK-SYZQJQIISA-N
MW291.14 g/mol
LogP2.64
Rot. Bonds2

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

tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate (PubChem CID 24862144) has the molecular formula C10H12Cl2N4O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate
PubChem CID24862144
Molecular FormulaC10H12Cl2N4O2
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Nametert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c(Cl)ncnc1Cl
InChIInChI=1S/C10H12Cl2N4O2/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)/b15-4+
InChIKeyATVNNSMWBAQDOK-SYZQJQIISA-N
XLogP2.64
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.64
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-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate (CID 24862144) is tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1c(Cl)ncnc1Cl.
What is the InChIKey of tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate?
The InChIKey is ATVNNSMWBAQDOK-SYZQJQIISA-N. The full InChI is InChI=1S/C10H12Cl2N4O2/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)/b15-4+.
What are the key properties of tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate has a molecular weight of 291.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(4,6-dichloropyrimidin-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 24862144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).