5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one

C8H12ClN3O3S — CID 136974445

IUPAC5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O3S/c1-16(14,15)4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyHWMMPLUBZDGDLE-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.27
Rot. Bonds5

About 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136974445) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
PubChem CID136974445
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O3S/c1-16(14,15)4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyHWMMPLUBZDGDLE-UHFFFAOYSA-N
XLogP0.27
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
CID 114791250
5-chloro-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733804
5-chloro-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750485
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757535
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784805
5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865943
5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896823
5-iodo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956236
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956239
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957189

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one (CID 136974445) is 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one is CS(=O)(=O)CCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is HWMMPLUBZDGDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c1-16(14,15)4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 265.72 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).