1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C12H18N4O — CID 108915067

IUPAC1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1ncccn1)C(C)(C)C
InChIInChI=1S/C12H18N4O/c1-9(12(2,3)4)8-15-11(17)16-10-13-6-5-7-14-10/h5-8H,1-4H3,(H2,13,14,15,16,17)/b9-8+
InChIKeyIDLDCZZEYYMXMU-CMDGGOBGSA-N
MW234.30 g/mol
LogP2.55
Rot. Bonds2

About 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108915067) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108915067
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1ncccn1)C(C)(C)C
InChIInChI=1S/C12H18N4O/c1-9(12(2,3)4)8-15-11(17)16-10-13-6-5-7-14-10/h5-8H,1-4H3,(H2,13,14,15,16,17)/b9-8+
InChIKeyIDLDCZZEYYMXMU-CMDGGOBGSA-N
XLogP2.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108915067) is 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1ncccn1)C(C)(C)C.
What is the InChIKey of 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is IDLDCZZEYYMXMU-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(12(2,3)4)8-15-11(17)16-10-13-6-5-7-14-10/h5-8H,1-4H3,(H2,13,14,15,16,17)/b9-8+.
What are the key properties of 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 234.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108915067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).