1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea

C12H16N4O — CID 108912511

IUPAC1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea
SMILESO=C(NC=C1CCCCC1)Nc1ncccn1
InChIInChI=1S/C12H16N4O/c17-12(16-11-13-7-4-8-14-11)15-9-10-5-2-1-3-6-10/h4,7-9H,1-3,5-6H2,(H2,13,14,15,16,17)
InChIKeyQBKHXCIQIDBYGD-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.45
Rot. Bonds2

About 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea

1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea (PubChem CID 108912511) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea
PubChem CID108912511
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea
SMILESO=C(NC=C1CCCCC1)Nc1ncccn1
InChIInChI=1S/C12H16N4O/c17-12(16-11-13-7-4-8-14-11)15-9-10-5-2-1-3-6-10/h4,7-9H,1-3,5-6H2,(H2,13,14,15,16,17)
InChIKeyQBKHXCIQIDBYGD-UHFFFAOYSA-N
XLogP2.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea (CID 108912511) is 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea is O=C(NC=C1CCCCC1)Nc1ncccn1.
What is the InChIKey of 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea?
The InChIKey is QBKHXCIQIDBYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c17-12(16-11-13-7-4-8-14-11)15-9-10-5-2-1-3-6-10/h4,7-9H,1-3,5-6H2,(H2,13,14,15,16,17).
What are the key properties of 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea?
1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea has a molecular weight of 232.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylidenemethyl)-3-pyrimidin-2-ylurea is sourced from PubChem (CID 108912511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).