5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

C13H20N4O3S — CID 43501394

IUPAC5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H20N4O3S/c1-9-10(11(21-2)15-13(20)14-9)12(19)17-5-3-16(4-6-17)7-8-18/h18H,3-8H2,1-2H3,(H,14,15,20)
InChIKeyAULXLCWVNKKVBM-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.45
Rot. Bonds4

About 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (PubChem CID 43501394) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
PubChem CID43501394
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H20N4O3S/c1-9-10(11(21-2)15-13(20)14-9)12(19)17-5-3-16(4-6-17)7-8-18/h18H,3-8H2,1-2H3,(H,14,15,20)
InChIKeyAULXLCWVNKKVBM-UHFFFAOYSA-N
XLogP-0.45
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 107483329
N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 107483456
N-(1-hydroxybutan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43500428
N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43501015
1,2-Dihydro-N-(2-hydroxy-1-methylethyl)-4-methyl-6-(methylthio)-2-oxo-5-pyrimidinecarboxamide
CID 43501060
N-(2-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43501146
5-(4-hydroxypiperidine-1-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43502638
5-(3-hydroxypiperidine-1-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43502682
5-[2-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43572877
N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-N-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 43573583
N-cyclopropyl-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43577174
N-ethyl-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 54878685

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (CID 43501394) is 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The InChIKey is AULXLCWVNKKVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-10(11(21-2)15-13(20)14-9)12(19)17-5-3-16(4-6-17)7-8-18/h18H,3-8H2,1-2H3,(H,14,15,20).
What are the key properties of 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one has a molecular weight of 312.40 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 43501394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).