6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one

C14H17N3O4S — CID 13478495

IUPAC6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one
SMILESCOc1cc(CC2C(=O)NC(=S)N=C2N)cc(OC)c1OC
InChIInChI=1S/C14H17N3O4S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(15)16-14(22)17-13(8)18/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18,22)
InChIKeyFUUFCISRXRORLQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.64
Rot. Bonds5

About 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one

6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one (PubChem CID 13478495) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one
PubChem CID13478495
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one
SMILESCOc1cc(CC2C(=O)NC(=S)N=C2N)cc(OC)c1OC
InChIInChI=1S/C14H17N3O4S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(15)16-14(22)17-13(8)18/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18,22)
InChIKeyFUUFCISRXRORLQ-UHFFFAOYSA-N
XLogP0.64
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one?
The IUPAC name of 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one (CID 13478495) is 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one?
The canonical SMILES for 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one is COc1cc(CC2C(=O)NC(=S)N=C2N)cc(OC)c1OC.
What is the InChIKey of 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one?
The InChIKey is FUUFCISRXRORLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(15)16-14(22)17-13(8)18/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18,22).
What are the key properties of 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one?
6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one has a molecular weight of 323.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 13478495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).