5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one

C16H25BrN2O2 — CID 136963928

IUPAC5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)(C)C)c(Br)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C16H25BrN2O2/c1-5-21-16(9-7-6-8-10-16)14-18-12(15(2,3)4)11(17)13(20)19-14/h5-10H2,1-4H3,(H,18,19,20)
InChIKeyNSCDGWZCCOESDX-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.03
Rot. Bonds3

About 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one (PubChem CID 136963928) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
PubChem CID136963928
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)(C)C)c(Br)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C16H25BrN2O2/c1-5-21-16(9-7-6-8-10-16)14-18-12(15(2,3)4)11(17)13(20)19-14/h5-10H2,1-4H3,(H,18,19,20)
InChIKeyNSCDGWZCCOESDX-UHFFFAOYSA-N
XLogP4.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one (CID 136963928) is 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one is CCOC1(c2nc(C(C)(C)C)c(Br)c(=O)[nH]2)CCCCC1.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is NSCDGWZCCOESDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-5-21-16(9-7-6-8-10-16)14-18-12(15(2,3)4)11(17)13(20)19-14/h5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 357.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136963928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).