5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one

C13H19BrN2O3 — CID 136964025

IUPAC5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(C2(OC)CCCCC2)[nH]c(=O)c1Br
InChIInChI=1S/C13H19BrN2O3/c1-18-8-9-10(14)11(17)16-12(15-9)13(19-2)6-4-3-5-7-13/h3-8H2,1-2H3,(H,15,16,17)
InChIKeyVTVFYMQQKZADII-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.48
Rot. Bonds4

About 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one

5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136964025) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136964025
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(C2(OC)CCCCC2)[nH]c(=O)c1Br
InChIInChI=1S/C13H19BrN2O3/c1-18-8-9-10(14)11(17)16-12(15-9)13(19-2)6-4-3-5-7-13/h3-8H2,1-2H3,(H,15,16,17)
InChIKeyVTVFYMQQKZADII-UHFFFAOYSA-N
XLogP2.48
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1-methoxycyclohexyl)-4-propyl-1H-pyrimidin-6-one
CID 136963886
5-bromo-2-(1-methoxycyclopentyl)-4-methyl-1H-pyrimidin-6-one
CID 136773826
5-bromo-2-(1-ethoxycyclopentyl)-4-propyl-1H-pyrimidin-6-one
CID 136963889
5-bromo-2-(1-methoxycyclopentyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136951896
4-ethyl-5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 136963968
5-bromo-4-hydroxy-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 116705746
5-bromo-2-(1-ethoxycyclohexyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136964105
5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136964103
4-amino-2-(1-methoxycycloheptyl)-5-methyl-1H-pyrimidin-6-one
CID 136960402
5-bromo-4-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 136963928
2-(1-methoxycyclopentyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136773820
2-(1-methoxycycloheptyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136963734

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136964025) is 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(C2(OC)CCCCC2)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is VTVFYMQQKZADII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-18-8-9-10(14)11(17)16-12(15-9)13(19-2)6-4-3-5-7-13/h3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one?
5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 331.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136964025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).