2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one

C18H25N5OS — CID 136925297

IUPAC2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1cc(=O)[nH]c(N2CCN(c3ccc(N)cc3)CC2)n1
InChIInChI=1S/C18H25N5OS/c1-2-11-25-13-15-12-17(24)21-18(20-15)23-9-7-22(8-10-23)16-5-3-14(19)4-6-16/h3-6,12H,2,7-11,13,19H2,1H3,(H,20,21,24)
InChIKeyJSKJTPLYGKSWAD-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one

2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136925297) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136925297
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1cc(=O)[nH]c(N2CCN(c3ccc(N)cc3)CC2)n1
InChIInChI=1S/C18H25N5OS/c1-2-11-25-13-15-12-17(24)21-18(20-15)23-9-7-22(8-10-23)16-5-3-14(19)4-6-16/h3-6,12H,2,7-11,13,19H2,1H3,(H,20,21,24)
InChIKeyJSKJTPLYGKSWAD-UHFFFAOYSA-N
XLogP2.32
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136925297) is 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one is CCCSCc1cc(=O)[nH]c(N2CCN(c3ccc(N)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is JSKJTPLYGKSWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-2-11-25-13-15-12-17(24)21-18(20-15)23-9-7-22(8-10-23)16-5-3-14(19)4-6-16/h3-6,12H,2,7-11,13,19H2,1H3,(H,20,21,24).
What are the key properties of 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 359.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136925297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).