1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea

C20H23BrN2O3 — CID 10387337

IUPAC1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C20H23BrN2O3/c1-13-11-15(21)9-10-16(13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
InChIKeyAXXXSMXGFLLCAC-ROUUACIJSA-N
MW419.32 g/mol
LogP4.77
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea

1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10387337) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10387337
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C20H23BrN2O3/c1-13-11-15(21)9-10-16(13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
InChIKeyAXXXSMXGFLLCAC-ROUUACIJSA-N
XLogP4.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10387337) is 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is AXXXSMXGFLLCAC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-13-11-15(21)9-10-16(13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea has a molecular weight of 419.32 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10387337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).