5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one

C9H14ClN3OS — CID 136971575

IUPAC5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3OS/c1-6(4-15-3)13(2)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14)
InChIKeyQFCHGKXOBMEHCJ-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.61
Rot. Bonds4

About 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971575) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971575
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3OS/c1-6(4-15-3)13(2)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14)
InChIKeyQFCHGKXOBMEHCJ-UHFFFAOYSA-N
XLogP1.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
CID 114791297
5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
CID 114791327
5-chloro-2-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 133621291

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971575) is 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one is CSCC(C)N(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is QFCHGKXOBMEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-6(4-15-3)13(2)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 247.75 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).