tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate

C13H22N4O4 — CID 114518194

IUPACtert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
SMILESCOc1cc(OC)nc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H22N4O4/c1-13(2,3)21-12(18)15-7-6-14-11-16-9(19-4)8-10(17-11)20-5/h8H,6-7H2,1-5H3,(H,15,18)(H,14,16,17)
InChIKeyTUFUMUIBLKEMBM-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate (PubChem CID 114518194) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
PubChem CID114518194
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nametert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
SMILESCOc1cc(OC)nc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H22N4O4/c1-13(2,3)21-12(18)15-7-6-14-11-16-9(19-4)8-10(17-11)20-5/h8H,6-7H2,1-5H3,(H,15,18)(H,14,16,17)
InChIKeyTUFUMUIBLKEMBM-UHFFFAOYSA-N
XLogP1.43
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-methylpentanoate
CID 115355512
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
N'-(4,6-dimethoxypyrimidin-2-yl)pentane-1,5-diamine
CID 107323661
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylamino]propan-2-ol
CID 104594186
tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
CID 114518281
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
CID 171735335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate (CID 114518194) is tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate is COc1cc(OC)nc(NCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate?
The InChIKey is TUFUMUIBLKEMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-13(2,3)21-12(18)15-7-6-14-11-16-9(19-4)8-10(17-11)20-5/h8H,6-7H2,1-5H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate has a molecular weight of 298.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 114518194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).