1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea

C12H21N5O — CID 75444258

IUPAC1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea
SMILESCN(C)c1nccc(CNC(=O)NC(C)(C)C)n1
InChIInChI=1S/C12H21N5O/c1-12(2,3)16-11(18)14-8-9-6-7-13-10(15-9)17(4)5/h6-7H,8H2,1-5H3,(H2,14,16,18)
InChIKeyIOOFMBJJDARCQO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.14
Rot. Bonds3

About 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea

1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea (PubChem CID 75444258) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea
PubChem CID75444258
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea
SMILESCN(C)c1nccc(CNC(=O)NC(C)(C)C)n1
InChIInChI=1S/C12H21N5O/c1-12(2,3)16-11(18)14-8-9-6-7-13-10(15-9)17(4)5/h6-7H,8H2,1-5H3,(H2,14,16,18)
InChIKeyIOOFMBJJDARCQO-UHFFFAOYSA-N
XLogP1.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea (CID 75444258) is 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea is CN(C)c1nccc(CNC(=O)NC(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea?
The InChIKey is IOOFMBJJDARCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-12(2,3)16-11(18)14-8-9-6-7-13-10(15-9)17(4)5/h6-7H,8H2,1-5H3,(H2,14,16,18).
What are the key properties of 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea?
1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea has a molecular weight of 251.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea is sourced from PubChem (CID 75444258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).