1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one

C20H26N4O5S — CID 136887988

IUPAC1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C20H26N4O5S/c1-5-6-9-24-19(26)15(18(25)21-20(24)30)13-10-12(22-23-13)11-7-8-14(27-2)17(29-4)16(11)28-3/h7-8,12,22,26H,5-6,9-10H2,1-4H3,(H,21,25,30)/t12-/m0/s1
InChIKeyAHZTWUMJOWUIFM-LBPRGKRZSA-N
MW434.52 g/mol
LogP2.88
Rot. Bonds8

About 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one

1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one (PubChem CID 136887988) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one
PubChem CID136887988
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C20H26N4O5S/c1-5-6-9-24-19(26)15(18(25)21-20(24)30)13-10-12(22-23-13)11-7-8-14(27-2)17(29-4)16(11)28-3/h7-8,12,22,26H,5-6,9-10H2,1-4H3,(H,21,25,30)/t12-/m0/s1
InChIKeyAHZTWUMJOWUIFM-LBPRGKRZSA-N
XLogP2.88
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one (CID 136887988) is 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one is CCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one?
The InChIKey is AHZTWUMJOWUIFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-5-6-9-24-19(26)15(18(25)21-20(24)30)13-10-12(22-23-13)11-7-8-14(27-2)17(29-4)16(11)28-3/h7-8,12,22,26H,5-6,9-10H2,1-4H3,(H,21,25,30)/t12-/m0/s1.
What are the key properties of 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one?
1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one has a molecular weight of 434.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one is sourced from PubChem (CID 136887988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).