4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one

C11H15BrIN3O — CID 136859488

IUPAC4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCCCC1Br
InChIInChI=1S/C11H15BrIN3O/c1-16(8-5-3-2-4-7(8)12)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyNFOILCGQCJPCRN-UHFFFAOYSA-N
MW412.07 g/mol
LogP2.52
Rot. Bonds2

About 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136859488) has the molecular formula C11H15BrIN3O and a molecular weight of 412.07 g/mol. Its IUPAC name is 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136859488
Molecular FormulaC11H15BrIN3O
Molecular Weight412.07 g/mol
Exact Mass410.94
IUPAC Name4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCCCC1Br
InChIInChI=1S/C11H15BrIN3O/c1-16(8-5-3-2-4-7(8)12)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyNFOILCGQCJPCRN-UHFFFAOYSA-N
XLogP2.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.07
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-bromopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829847
4-[(2-bromocyclohexyl)-methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136859486
5-bromo-4-[(2-bromocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859487
4-[2-(2-bromopropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136933993
4-(cyclohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136955878
5-bromo-4-(cyclohexylamino)-1H-pyrimidin-6-one
CID 136955880
5-bromo-4-[cyclohexyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970665
5-bromo-4-[cyclohexyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970670
4-[cyclohexyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970671
4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971959
4-[2-bromopropyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971965
4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971976

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136859488) is 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1I)C1CCCCC1Br.
What is the InChIKey of 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NFOILCGQCJPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrIN3O/c1-16(8-5-3-2-4-7(8)12)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 412.07 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136859488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).