5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one

C8H12ClN3OS — CID 136977064

IUPAC5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCSCC(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyGIJZBZNANIKNCN-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.59
Rot. Bonds4

About 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136977064) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136977064
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCSCC(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyGIJZBZNANIKNCN-UHFFFAOYSA-N
XLogP1.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

5-chloro-4-(3-chloropentan-2-ylamino)-1H-pyrimidin-6-one
CID 137263738
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
5-chloro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847969
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylpropanamide
CID 136974772
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-chloro-4-(1-cyclobutylethylamino)-1H-pyrimidin-6-one
CID 136977342
5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136976712
5-chloro-4-(1-hydroxypentan-3-ylamino)-1H-pyrimidin-6-one
CID 136977293
5-chloro-4-[[2-methyl-3-(methylamino)propyl]amino]-1H-pyrimidin-6-one
CID 136978882
4-[(1-amino-3-methoxypropan-2-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136870582
5-chloro-4-(2,2-dimethylhydrazinyl)-1H-pyrimidin-6-one
CID 136976649
5-chloro-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136977253

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one (CID 136977064) is 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one is CSCC(C)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is GIJZBZNANIKNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 233.72 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).