1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea

C26H30N4OS2 — CID 54375949

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea
SMILESCSc1nc(C)nc(SC)c1NC(=O)N(Cc1ccc(C)cc1C)C1CCc2ccccc21
InChIInChI=1S/C26H30N4OS2/c1-16-10-11-20(17(2)14-16)15-30(22-13-12-19-8-6-7-9-21(19)22)26(31)29-23-24(32-4)27-18(3)28-25(23)33-5/h6-11,14,22H,12-13,15H2,1-5H3,(H,29,31)
InChIKeyUWMKNVNMLWZBSW-UHFFFAOYSA-N
MW478.69 g/mol
LogP6.57
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea

1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea (PubChem CID 54375949) has the molecular formula C26H30N4OS2 and a molecular weight of 478.69 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea
PubChem CID54375949
Molecular FormulaC26H30N4OS2
Molecular Weight478.69 g/mol
Exact Mass478.19
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea
SMILESCSc1nc(C)nc(SC)c1NC(=O)N(Cc1ccc(C)cc1C)C1CCc2ccccc21
InChIInChI=1S/C26H30N4OS2/c1-16-10-11-20(17(2)14-16)15-30(22-13-12-19-8-6-7-9-21(19)22)26(31)29-23-24(32-4)27-18(3)28-25(23)33-5/h6-11,14,22H,12-13,15H2,1-5H3,(H,29,31)
InChIKeyUWMKNVNMLWZBSW-UHFFFAOYSA-N
XLogP6.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea (CID 54375949) is 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea is CSc1nc(C)nc(SC)c1NC(=O)N(Cc1ccc(C)cc1C)C1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
The InChIKey is UWMKNVNMLWZBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS2/c1-16-10-11-20(17(2)14-16)15-30(22-13-12-19-8-6-7-9-21(19)22)26(31)29-23-24(32-4)27-18(3)28-25(23)33-5/h6-11,14,22H,12-13,15H2,1-5H3,(H,29,31).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea?
1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea has a molecular weight of 478.69 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-1-[(2,4-dimethylphenyl)methyl]-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea is sourced from PubChem (CID 54375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).