5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C21H15IN2O2S — CID 42617963

IUPAC5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccc(I)cc2)c1Cc1c(O)ccc2ccccc12
InChIInChI=1S/C21H15IN2O2S/c22-14-8-5-13(6-9-14)19-17(20(26)24-21(27)23-19)11-16-15-4-2-1-3-12(15)7-10-18(16)25/h1-10,25H,11H2,(H2,23,24,26,27)
InChIKeyDNCUONITESSTCU-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.15
Rot. Bonds3

About 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 42617963) has the molecular formula C21H15IN2O2S and a molecular weight of 486.33 g/mol. Its IUPAC name is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID42617963
Molecular FormulaC21H15IN2O2S
Molecular Weight486.33 g/mol
Exact Mass485.99
IUPAC Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccc(I)cc2)c1Cc1c(O)ccc2ccccc12
InChIInChI=1S/C21H15IN2O2S/c22-14-8-5-13(6-9-14)19-17(20(26)24-21(27)23-19)11-16-15-4-2-1-3-12(15)7-10-18(16)25/h1-10,25H,11H2,(H2,23,24,26,27)
InChIKeyDNCUONITESSTCU-UHFFFAOYSA-N
XLogP5.15
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 42617963) is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(-c2ccc(I)cc2)c1Cc1c(O)ccc2ccccc12.
What is the InChIKey of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DNCUONITESSTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O2S/c22-14-8-5-13(6-9-14)19-17(20(26)24-21(27)23-19)11-16-15-4-2-1-3-12(15)7-10-18(16)25/h1-10,25H,11H2,(H2,23,24,26,27).
What are the key properties of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 486.33 g/mol, XLogP of 5.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 42617963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).