5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one

C12H18BrN3O — CID 136794538

IUPAC5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2Br)CCCCC1
InChIInChI=1S/C12H18BrN3O/c1-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyXQWBZFPGLSHJPW-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds3

About 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136794538) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136794538
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2Br)CCCCC1
InChIInChI=1S/C12H18BrN3O/c1-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyXQWBZFPGLSHJPW-UHFFFAOYSA-N
XLogP2.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701816
5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701824
5-bromo-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723586
5-bromo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762619
5-bromo-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768847
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652
5-amino-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794531
5-chloro-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794534
5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794535
4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794537
5-bromo-4-[(1-propan-2-ylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136824073
5-bromo-4-[(4-methylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136825671

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136794538) is 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CC1(CNc2nc[nH]c(=O)c2Br)CCCCC1.
What is the InChIKey of 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is XQWBZFPGLSHJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-12(5-3-2-4-6-12)7-14-10-9(13)11(17)16-8-15-10/h8H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 300.20 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136794538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).