1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea

C20H23Cl2N3O2 — CID 138605762

IUPAC1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2c(Cl)cc3c(c2Cl)C(C)(C)CC3(C)O)nc1
InChIInChI=1S/C20H23Cl2N3O2/c1-11-5-6-12(23-8-11)9-24-18(26)25-17-14(21)7-13-15(16(17)22)19(2,3)10-20(13,4)27/h5-8,27H,9-10H2,1-4H3,(H2,24,25,26)
InChIKeyNLRLWAGPWMBSJG-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.91
Rot. Bonds3

About 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea

1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea (PubChem CID 138605762) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea
PubChem CID138605762
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2c(Cl)cc3c(c2Cl)C(C)(C)CC3(C)O)nc1
InChIInChI=1S/C20H23Cl2N3O2/c1-11-5-6-12(23-8-11)9-24-18(26)25-17-14(21)7-13-15(16(17)22)19(2,3)10-20(13,4)27/h5-8,27H,9-10H2,1-4H3,(H2,24,25,26)
InChIKeyNLRLWAGPWMBSJG-UHFFFAOYSA-N
XLogP4.91
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea (CID 138605762) is 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea is Cc1ccc(CNC(=O)Nc2c(Cl)cc3c(c2Cl)C(C)(C)CC3(C)O)nc1.
What is the InChIKey of 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea?
The InChIKey is NLRLWAGPWMBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-11-5-6-12(23-8-11)9-24-18(26)25-17-14(21)7-13-15(16(17)22)19(2,3)10-20(13,4)27/h5-8,27H,9-10H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea?
1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea has a molecular weight of 408.33 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-1-hydroxy-1,3,3-trimethyl-2H-inden-5-yl)-3-[(5-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 138605762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).