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

C19H20BrClN2O3 — CID 10048862

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H20BrClN2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
InChIKeyHHNAHVCOGFTMSQ-IRXDYDNUSA-N
MW439.74 g/mol
LogP5.12
Rot. Bonds3

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

1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10048862) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10048862
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H20BrClN2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
InChIKeyHHNAHVCOGFTMSQ-IRXDYDNUSA-N
XLogP5.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea with MolForge

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Related Compounds

Jnj-10397049
CID 9869934
3-(2-bromophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10046856
1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10024223
1-(2,5-dichlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10046197
1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10069829
1-(2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10316508
1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10387337
1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10407090
1-(3'-Chloro-biphenyl-2-yl)-3-((4S,5S)-2,2-dimethyl-4-phenyl-[1,3]dioxan-5-yl)-urea
CID 10433189
1-(2,4-Dichloro-phenyl)-3-((4S,5S)-2,2-dimethyl-4-phenyl-[1,3]dioxan-5-yl)-urea
CID 10453273
1-[2-(2-chlorophenyl)phenyl]-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 44393313
1-(2,6-dichlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10046198

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10048862) is 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is HHNAHVCOGFTMSQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea has a molecular weight of 439.74 g/mol, XLogP of 5.12, 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-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10048862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).