1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C14H23N5O2S — CID 938429

IUPAC1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@@H](C)n1c(O)c(C=NN2CCN(C)CC2)c(=O)[nH]c1=S
InChIInChI=1S/C14H23N5O2S/c1-4-10(2)19-13(21)11(12(20)16-14(19)22)9-15-18-7-5-17(3)6-8-18/h9-10,21H,4-8H2,1-3H3,(H,16,20,22)/t10-/m1/s1
InChIKeyVOWAWEDQRBTADP-SNVBAGLBSA-N
MW325.44 g/mol
LogP1.16
Rot. Bonds4

About 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 938429) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID938429
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@@H](C)n1c(O)c(C=NN2CCN(C)CC2)c(=O)[nH]c1=S
InChIInChI=1S/C14H23N5O2S/c1-4-10(2)19-13(21)11(12(20)16-14(19)22)9-15-18-7-5-17(3)6-8-18/h9-10,21H,4-8H2,1-3H3,(H,16,20,22)/t10-/m1/s1
InChIKeyVOWAWEDQRBTADP-SNVBAGLBSA-N
XLogP1.16
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 938429) is 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is CC[C@@H](C)n1c(O)c(C=NN2CCN(C)CC2)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VOWAWEDQRBTADP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-4-10(2)19-13(21)11(12(20)16-14(19)22)9-15-18-7-5-17(3)6-8-18/h9-10,21H,4-8H2,1-3H3,(H,16,20,22)/t10-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 325.44 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 938429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).