2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride

C11H21Cl2N3OS — CID 135951884

IUPAC2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCCN(CC)CCSc1nc(C)cc(=O)[nH]1.Cl.Cl
InChIInChI=1S/C11H19N3OS.2ClH/c1-4-14(5-2)6-7-16-11-12-9(3)8-10(15)13-11;;/h8H,4-7H2,1-3H3,(H,12,13,15);2*1H
InChIKeyCWUSEPAWJJROSU-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride

2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 135951884) has the molecular formula C11H21Cl2N3OS and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride
PubChem CID135951884
Molecular FormulaC11H21Cl2N3OS
Molecular Weight314.28 g/mol
Exact Mass313.08
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCCN(CC)CCSc1nc(C)cc(=O)[nH]1.Cl.Cl
InChIInChI=1S/C11H19N3OS.2ClH/c1-4-14(5-2)6-7-16-11-12-9(3)8-10(15)13-11;;/h8H,4-7H2,1-3H3,(H,12,13,15);2*1H
InChIKeyCWUSEPAWJJROSU-UHFFFAOYSA-N
XLogP2.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-Allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 974720
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
CID 135412234
4-Pyrimidinol, 2-(ethylthio)-6-methyl-
CID 135408761
6-Methyl-2-(propylthio)pyrimidin-4-ol
CID 135411363
4(1H)-Pyrimidinone, 6-methyl-2-((2-(1-piperidinyl)ethyl)thio)-, dihydrochloride
CID 135489573
2-Butyl-6-methylthiouracil
CID 135414048
Stk273739
CID 135463751
N,N-diethyl-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide
CID 135426208
N,N-diethyl-2-((4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135561563
2-(Isopropylsulfanyl)-6-methyl-4(1H)-pyrimidinone
CID 135416097
6-Methyl-2-pentylthio-3-hydropyrimidin-4-one
CID 135449385
2-Prenylsulfanyl-6-methylpyrimidin-4(3h)-one
CID 137245313

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride (CID 135951884) is 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride is CCN(CC)CCSc1nc(C)cc(=O)[nH]1.Cl.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is CWUSEPAWJJROSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS.2ClH/c1-4-14(5-2)6-7-16-11-12-9(3)8-10(15)13-11;;/h8H,4-7H2,1-3H3,(H,12,13,15);2*1H.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride?
2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 314.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 135951884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).