5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one

C15H15BrN2O — CID 114205547

IUPAC5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2(c3ccccc3)CCC2)ncc1CBr
InChIInChI=1S/C15H15BrN2O/c16-9-11-10-17-14(18-13(11)19)15(7-4-8-15)12-5-2-1-3-6-12/h1-3,5-6,10H,4,7-9H2,(H,17,18,19)
InChIKeyAYYSHDAYCCHKAG-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.13
Rot. Bonds3

About 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one

5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one (PubChem CID 114205547) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one
PubChem CID114205547
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2(c3ccccc3)CCC2)ncc1CBr
InChIInChI=1S/C15H15BrN2O/c16-9-11-10-17-14(18-13(11)19)15(7-4-8-15)12-5-2-1-3-6-12/h1-3,5-6,10H,4,7-9H2,(H,17,18,19)
InChIKeyAYYSHDAYCCHKAG-UHFFFAOYSA-N
XLogP3.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-oxo-2-(1-phenylcyclopropyl)-1H-pyrimidin-5-yl]acetic acid
CID 100591958
5-bromo-2-(1-phenylcyclopentyl)-1H-pyrimidin-6-one
CID 66316774
[2-(1-phenylcyclohexyl)-1H-imidazol-5-yl]methanamine
CID 63108823
5-bromo-2-(1-phenylcyclopentyl)-1H-pyrimidine-6-thione
CID 106480974
5-ethyl-4-hydroxy-2-(1-phenylcyclopentyl)-1H-pyrimidin-6-one
CID 63611596
N-methyl-1-[2-(1-phenylcyclopentyl)-1H-imidazol-5-yl]methanamine
CID 63108633
N-[[2-(1-phenylcyclopentyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 63109245
4-hydroxy-5-iodo-2-(1-phenylcyclopentyl)-1H-pyrimidin-6-one
CID 66284571
4-(aminomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one
CID 135978222
4-(aminomethyl)-2-(1-phenylcyclopentyl)-1H-pyrimidin-6-one
CID 135978340
5-(chloromethyl)-2-(4-phenyloxan-4-yl)-1H-imidazole
CID 55177669
2-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941469

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one (CID 114205547) is 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one is O=c1[nH]c(C2(c3ccccc3)CCC2)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one?
The InChIKey is AYYSHDAYCCHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c16-9-11-10-17-14(18-13(11)19)15(7-4-8-15)12-5-2-1-3-6-12/h1-3,5-6,10H,4,7-9H2,(H,17,18,19).
What are the key properties of 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one?
5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one has a molecular weight of 319.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(1-phenylcyclobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).