1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea

C16H13Cl2F3N4O2 — CID 138590853

IUPAC1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea
SMILESO=C(NCc1ncccn1)Nc1c(Cl)cc2c(c1Cl)CCC2(O)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N4O2/c17-10-6-9-8(2-3-15(9,27)16(19,20)21)12(18)13(10)25-14(26)24-7-11-22-4-1-5-23-11/h1,4-6,27H,2-3,7H2,(H2,24,25,26)
InChIKeyFXVBTKQZJGJBHW-UHFFFAOYSA-N
MW421.21 g/mol
LogP3.80
Rot. Bonds3

About 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea

1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea (PubChem CID 138590853) has the molecular formula C16H13Cl2F3N4O2 and a molecular weight of 421.21 g/mol. Its IUPAC name is 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea
PubChem CID138590853
Molecular FormulaC16H13Cl2F3N4O2
Molecular Weight421.21 g/mol
Exact Mass420.04
IUPAC Name1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea
SMILESO=C(NCc1ncccn1)Nc1c(Cl)cc2c(c1Cl)CCC2(O)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N4O2/c17-10-6-9-8(2-3-15(9,27)16(19,20)21)12(18)13(10)25-14(26)24-7-11-22-4-1-5-23-11/h1,4-6,27H,2-3,7H2,(H2,24,25,26)
InChIKeyFXVBTKQZJGJBHW-UHFFFAOYSA-N
XLogP3.80
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea?
The IUPAC name of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea (CID 138590853) is 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea.
What is the SMILES notation for 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea?
The canonical SMILES for 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea is O=C(NCc1ncccn1)Nc1c(Cl)cc2c(c1Cl)CCC2(O)C(F)(F)F.
What is the InChIKey of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea?
The InChIKey is FXVBTKQZJGJBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O2/c17-10-6-9-8(2-3-15(9,27)16(19,20)21)12(18)13(10)25-14(26)24-7-11-22-4-1-5-23-11/h1,4-6,27H,2-3,7H2,(H2,24,25,26).
What are the key properties of 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea?
1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea has a molecular weight of 421.21 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-(pyrimidin-2-ylmethyl)urea is sourced from PubChem (CID 138590853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).