2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione

C18H30N6O3S — CID 4084833

IUPAC2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCC1CC(=O)NC(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)=N1
InChIInChI=1S/C18H30N6O3S/c1-13-12-14(25)20-18(19-13)28-15(16(26)23-8-4-21(2)5-9-23)17(27)24-10-6-22(3)7-11-24/h13,15H,4-12H2,1-3H3,(H,19,20,25)
InChIKeyRJXINUAMOLQQSG-UHFFFAOYSA-N
MW410.54 g/mol
LogP-1.10
Rot. Bonds3

About 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione

2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione (PubChem CID 4084833) has the molecular formula C18H30N6O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione
PubChem CID4084833
Molecular FormulaC18H30N6O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCC1CC(=O)NC(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)=N1
InChIInChI=1S/C18H30N6O3S/c1-13-12-14(25)20-18(19-13)28-15(16(26)23-8-4-21(2)5-9-23)17(27)24-10-6-22(3)7-11-24/h13,15H,4-12H2,1-3H3,(H,19,20,25)
InChIKeyRJXINUAMOLQQSG-UHFFFAOYSA-N
XLogP-1.10
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione (CID 4084833) is 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione is CC1CC(=O)NC(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)=N1.
What is the InChIKey of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is RJXINUAMOLQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3S/c1-13-12-14(25)20-18(19-13)28-15(16(26)23-8-4-21(2)5-9-23)17(27)24-10-6-22(3)7-11-24/h13,15H,4-12H2,1-3H3,(H,19,20,25).
What are the key properties of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione?
2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 410.54 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-bis(4-methylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 4084833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).