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

C8H12ClN3OS — CID 136975808

IUPAC5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCSCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyGGZBUCIPZXYCDM-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.59
Rot. Bonds5

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

5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136975808) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
PubChem CID136975808
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
SMILESCSCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-14-4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyGGZBUCIPZXYCDM-UHFFFAOYSA-N
XLogP1.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842340
4-(butylamino)-5-methylsulfanyl-1H-pyrimidin-6-one
CID 173528036
5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
5-chloro-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790936
5-chloro-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790942
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
5-chloro-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791056
4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791096
5-chloro-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791117

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one (CID 136975808) is 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is CSCCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is GGZBUCIPZXYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-14-4-2-3-10-7-6(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-methylsulfanylpropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 233.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).