1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea

C12H15BrN4O — CID 108912714

IUPAC1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea
SMILESO=C(NC=C1CCCCC1)Nc1ncc(Br)cn1
InChIInChI=1S/C12H15BrN4O/c13-10-7-14-11(15-8-10)17-12(18)16-6-9-4-2-1-3-5-9/h6-8H,1-5H2,(H2,14,15,16,17,18)
InChIKeyRZCUQFQALSXCOV-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.21
Rot. Bonds2

About 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea

1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea (PubChem CID 108912714) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea
PubChem CID108912714
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea
SMILESO=C(NC=C1CCCCC1)Nc1ncc(Br)cn1
InChIInChI=1S/C12H15BrN4O/c13-10-7-14-11(15-8-10)17-12(18)16-6-9-4-2-1-3-5-9/h6-8H,1-5H2,(H2,14,15,16,17,18)
InChIKeyRZCUQFQALSXCOV-UHFFFAOYSA-N
XLogP3.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea (CID 108912714) is 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea is O=C(NC=C1CCCCC1)Nc1ncc(Br)cn1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea?
The InChIKey is RZCUQFQALSXCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c13-10-7-14-11(15-8-10)17-12(18)16-6-9-4-2-1-3-5-9/h6-8H,1-5H2,(H2,14,15,16,17,18).
What are the key properties of 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea?
1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea has a molecular weight of 311.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-3-(cyclohexylidenemethyl)urea is sourced from PubChem (CID 108912714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).