2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

C15H16Cl2N2OS — CID 135402773

IUPAC2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCCSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16Cl2N2OS/c1-2-3-7-21-15-18-10(9-14(20)19-15)8-11-12(16)5-4-6-13(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyDSOGJOORAVXKBX-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.56
Rot. Bonds6

About 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402773) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402773
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCCSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16Cl2N2OS/c1-2-3-7-21-15-18-10(9-14(20)19-15)8-11-12(16)5-4-6-13(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyDSOGJOORAVXKBX-UHFFFAOYSA-N
XLogP4.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402773) is 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is CCCCSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is DSOGJOORAVXKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-2-3-7-21-15-18-10(9-14(20)19-15)8-11-12(16)5-4-6-13(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20).
What are the key properties of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 343.28 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).