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

C13H19BrN2O2 — CID 114205549

IUPAC5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CBr)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19BrN2O2/c1-18-13(6-4-2-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17)
InChIKeyNWJBHTYVDVAAIF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.86
Rot. Bonds3

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

5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 114205549) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID114205549
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CBr)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19BrN2O2/c1-18-13(6-4-2-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17)
InChIKeyNWJBHTYVDVAAIF-UHFFFAOYSA-N
XLogP2.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559573
5-bromo-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559574
5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205215
5-(bromomethyl)-2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205556
5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205562
5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 114205566
2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744915
5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745496
2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one
CID 116745505
2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782610
2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782618
5-(aminomethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116782623

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (CID 114205549) is 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is COC1(c2ncc(CBr)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is NWJBHTYVDVAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-18-13(6-4-2-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 315.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).