3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea

C15H16Cl2N4OS — CID 21486816

IUPAC3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea
SMILESCc1nc(Cl)c(Cl)c(Sc2ccc(NC(=O)N(C)C)cc2C)n1
InChIInChI=1S/C15H16Cl2N4OS/c1-8-7-10(20-15(22)21(3)4)5-6-11(8)23-14-12(16)13(17)18-9(2)19-14/h5-7H,1-4H3,(H,20,22)
InChIKeyVMZTXCPSUIKLFP-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.64
Rot. Bonds3

About 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea

3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea (PubChem CID 21486816) has the molecular formula C15H16Cl2N4OS and a molecular weight of 371.29 g/mol. Its IUPAC name is 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea
PubChem CID21486816
Molecular FormulaC15H16Cl2N4OS
Molecular Weight371.29 g/mol
Exact Mass370.04
IUPAC Name3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea
SMILESCc1nc(Cl)c(Cl)c(Sc2ccc(NC(=O)N(C)C)cc2C)n1
InChIInChI=1S/C15H16Cl2N4OS/c1-8-7-10(20-15(22)21(3)4)5-6-11(8)23-14-12(16)13(17)18-9(2)19-14/h5-7H,1-4H3,(H,20,22)
InChIKeyVMZTXCPSUIKLFP-UHFFFAOYSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea (CID 21486816) is 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea is Cc1nc(Cl)c(Cl)c(Sc2ccc(NC(=O)N(C)C)cc2C)n1.
What is the InChIKey of 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea?
The InChIKey is VMZTXCPSUIKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4OS/c1-8-7-10(20-15(22)21(3)4)5-6-11(8)23-14-12(16)13(17)18-9(2)19-14/h5-7H,1-4H3,(H,20,22).
What are the key properties of 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea?
3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea has a molecular weight of 371.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dichloro-2-methylpyrimidin-4-yl)sulfanyl-3-methylphenyl]-1,1-dimethylurea is sourced from PubChem (CID 21486816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).