tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate

C17H25N3O4 — CID 166129397

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
SMILESC=C(C)c1nccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H25N3O4/c1-11(2)13-18-10-9-12(19-13)20(14(21)23-16(3,4)5)15(22)24-17(6,7)8/h9-10H,1H2,2-8H3
InChIKeyNVDLXAXMJAPHDU-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate (PubChem CID 166129397) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
PubChem CID166129397
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
SMILESC=C(C)c1nccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H25N3O4/c1-11(2)13-18-10-9-12(19-13)20(14(21)23-16(3,4)5)15(22)24-17(6,7)8/h9-10H,1H2,2-8H3
InChIKeyNVDLXAXMJAPHDU-UHFFFAOYSA-N
XLogP4.19
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate (CID 166129397) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate is C=C(C)c1nccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate?
The InChIKey is NVDLXAXMJAPHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)13-18-10-9-12(19-13)20(14(21)23-16(3,4)5)15(22)24-17(6,7)8/h9-10H,1H2,2-8H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate has a molecular weight of 335.40 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate is sourced from PubChem (CID 166129397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).