4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione

C26H18BrClN4OS — CID 155813387

IUPAC4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESCOc1ccc(-c2nn(-c3cccc(Cl)c3)cc2-c2cc(-c3ccc(Br)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C26H18BrClN4OS/c1-33-21-11-7-17(8-12-21)25-22(15-32(31-25)20-4-2-3-19(28)13-20)24-14-23(29-26(34)30-24)16-5-9-18(27)10-6-16/h2-15H,1H3,(H,29,30,34)
InChIKeyRUFDGWSAGSXVAD-UHFFFAOYSA-N
MW549.88 g/mol
LogP7.75
Rot. Bonds5

About 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione

4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione (PubChem CID 155813387) has the molecular formula C26H18BrClN4OS and a molecular weight of 549.88 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione
PubChem CID155813387
Molecular FormulaC26H18BrClN4OS
Molecular Weight549.88 g/mol
Exact Mass548.01
IUPAC Name4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESCOc1ccc(-c2nn(-c3cccc(Cl)c3)cc2-c2cc(-c3ccc(Br)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C26H18BrClN4OS/c1-33-21-11-7-17(8-12-21)25-22(15-32(31-25)20-4-2-3-19(28)13-20)24-14-23(29-26(34)30-24)16-5-9-18(27)10-6-16/h2-15H,1H3,(H,29,30,34)
InChIKeyRUFDGWSAGSXVAD-UHFFFAOYSA-N
XLogP7.75
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione (CID 155813387) is 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione is COc1ccc(-c2nn(-c3cccc(Cl)c3)cc2-c2cc(-c3ccc(Br)cc3)nc(=S)[nH]2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione?
The InChIKey is RUFDGWSAGSXVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClN4OS/c1-33-21-11-7-17(8-12-21)25-22(15-32(31-25)20-4-2-3-19(28)13-20)24-14-23(29-26(34)30-24)16-5-9-18(27)10-6-16/h2-15H,1H3,(H,29,30,34).
What are the key properties of 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione?
4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione has a molecular weight of 549.88 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 155813387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).