6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C15H18N2O3S — CID 2857887

IUPAC6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(Cc2c(O)[nH]c(=S)[nH]c2=O)ccc1OC(C)C
InChIInChI=1S/C15H18N2O3S/c1-8(2)20-12-5-4-10(6-9(12)3)7-11-13(18)16-15(21)17-14(11)19/h4-6,8H,7H2,1-3H3,(H3,16,17,18,19,21)
InChIKeyMYZQOFDZAAKNMU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.82
Rot. Bonds4

About 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2857887) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2857887
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(Cc2c(O)[nH]c(=S)[nH]c2=O)ccc1OC(C)C
InChIInChI=1S/C15H18N2O3S/c1-8(2)20-12-5-4-10(6-9(12)3)7-11-13(18)16-15(21)17-14(11)19/h4-6,8H,7H2,1-3H3,(H3,16,17,18,19,21)
InChIKeyMYZQOFDZAAKNMU-UHFFFAOYSA-N
XLogP2.82
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 2857887) is 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(Cc2c(O)[nH]c(=S)[nH]c2=O)ccc1OC(C)C.
What is the InChIKey of 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MYZQOFDZAAKNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-8(2)20-12-5-4-10(6-9(12)3)7-11-13(18)16-15(21)17-14(11)19/h4-6,8H,7H2,1-3H3,(H3,16,17,18,19,21).
What are the key properties of 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(3-methyl-4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2857887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).