3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea

C16H28N4O3 — CID 138029713

IUPAC3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea
SMILESCCN(CC(C)C)C(=O)NCc1cn(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H28N4O3/c1-7-19(9-11(2)3)14(22)17-8-12-10-20(16(4,5)6)15(23)18-13(12)21/h10-11H,7-9H2,1-6H3,(H,17,22)(H,18,21,23)
InChIKeyGOXKEMUPWRWHEM-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.48
Rot. Bonds5

About 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea

3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea (PubChem CID 138029713) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea
PubChem CID138029713
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea
SMILESCCN(CC(C)C)C(=O)NCc1cn(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H28N4O3/c1-7-19(9-11(2)3)14(22)17-8-12-10-20(16(4,5)6)15(23)18-13(12)21/h10-11H,7-9H2,1-6H3,(H,17,22)(H,18,21,23)
InChIKeyGOXKEMUPWRWHEM-UHFFFAOYSA-N
XLogP1.48
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea?
The IUPAC name of 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea (CID 138029713) is 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea?
The canonical SMILES for 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea is CCN(CC(C)C)C(=O)NCc1cn(C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea?
The InChIKey is GOXKEMUPWRWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-7-19(9-11(2)3)14(22)17-8-12-10-20(16(4,5)6)15(23)18-13(12)21/h10-11H,7-9H2,1-6H3,(H,17,22)(H,18,21,23).
What are the key properties of 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea?
3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea has a molecular weight of 324.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyl-2,4-dioxopyrimidin-5-yl)methyl]-1-ethyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 138029713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).