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

C9H12BrN3OS — CID 136762581

IUPAC5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C9H12BrN3OS/c1-15-9(2-3-9)4-11-7-6(10)8(14)13-5-12-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyLMSAPWPPQFDDKX-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.84
Rot. Bonds4

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

5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762581) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762581
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C9H12BrN3OS/c1-15-9(2-3-9)4-11-7-6(10)8(14)13-5-12-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyLMSAPWPPQFDDKX-UHFFFAOYSA-N
XLogP1.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791055
5-chloro-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762577
5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762578
4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762580
5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762591
5-bromo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762599
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823717
5-bromo-4-[(1-methylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852218
5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896826
5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one
CID 136956917
5-bromo-4-(3-methylsulfinylbutylamino)-1H-pyrimidin-6-one
CID 136957182
5-bromo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957188

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one (CID 136762581) is 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is LMSAPWPPQFDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-15-9(2-3-9)4-11-7-6(10)8(14)13-5-12-7/h5H,2-4H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).