tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

C13H20Cl2N4O2 — CID 46915386

IUPACtert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1Cl
InChIInChI=1S/C13H20Cl2N4O2/c1-8(2)7-19(18-12(20)21-13(3,4)5)10-9(14)6-16-11(15)17-10/h6,8H,7H2,1-5H3,(H,18,20)
InChIKeyCUNMMKNZMJCCBX-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate

tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (PubChem CID 46915386) has the molecular formula C13H20Cl2N4O2 and a molecular weight of 335.24 g/mol. Its IUPAC name is tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
PubChem CID46915386
Molecular FormulaC13H20Cl2N4O2
Molecular Weight335.24 g/mol
Exact Mass334.10
IUPAC Nametert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1Cl
InChIInChI=1S/C13H20Cl2N4O2/c1-8(2)7-19(18-12(20)21-13(3,4)5)10-9(14)6-16-11(15)17-10/h6,8H,7H2,1-5H3,(H,18,20)
InChIKeyCUNMMKNZMJCCBX-UHFFFAOYSA-N
XLogP3.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169119389
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
CID 46914474
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate
CID 87223383
tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
CID 123773670
tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
CID 59290944
tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide
CID 157265095
tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate
CID 121283786
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
CID 147998157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate (CID 46915386) is tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1Cl.
What is the InChIKey of tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
The InChIKey is CUNMMKNZMJCCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N4O2/c1-8(2)7-19(18-12(20)21-13(3,4)5)10-9(14)6-16-11(15)17-10/h6,8H,7H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate?
tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate has a molecular weight of 335.24 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 46915386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).