2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one

C16H19N5O2S — CID 136665275

IUPAC2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCSc1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C16H19N5O2S/c1-24-12-4-2-11(3-5-12)15(23)21-8-6-20(7-9-21)13-10-14(22)19-16(17)18-13/h2-5,10H,6-9H2,1H3,(H3,17,18,19,22)
InChIKeyONAOIGMJSSPIEJ-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.04
Rot. Bonds3

About 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one

2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136665275) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136665275
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCSc1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C16H19N5O2S/c1-24-12-4-2-11(3-5-12)15(23)21-8-6-20(7-9-21)13-10-14(22)19-16(17)18-13/h2-5,10H,6-9H2,1H3,(H3,17,18,19,22)
InChIKeyONAOIGMJSSPIEJ-UHFFFAOYSA-N
XLogP1.04
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122339806
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
2-amino-4-[4-(quinoline-4-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136664883
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122336160
2-amino-4-[4-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136948059
2-amino-4-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136988391
2-amino-4-[4-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 137125628
2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 137125629
2-amino-4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136662349
2-amino-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136776183
2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136998462
2-amino-4-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136988385

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 136665275) is 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is CSc1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ONAOIGMJSSPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-24-12-4-2-11(3-5-12)15(23)21-8-6-20(7-9-21)13-10-14(22)19-16(17)18-13/h2-5,10H,6-9H2,1H3,(H3,17,18,19,22).
What are the key properties of 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 345.43 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136665275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).