5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

C10H16ClN3OS — CID 114791297

IUPAC5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCN(CC)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyNNRHKDKZGTUQFN-UHFFFAOYSA-N
MW261.78 g/mol
LogP1.86
Rot. Bonds6

About 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 114791297) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID114791297
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCN(CC)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyNNRHKDKZGTUQFN-UHFFFAOYSA-N
XLogP1.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(Diethylamino)ethylthio]-3-hydropyrimidin-4-one
CID 3530087
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
5,6-Dichloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114583234
5,6-Dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114583268
5-chloro-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599178
5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599186
5-chloro-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790936
4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114790939
5-chloro-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790942

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (CID 114791297) is 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is CCN(CC)CCSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NNRHKDKZGTUQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15).
What are the key properties of 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 261.78 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114791297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).