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

C19H21BrN2O3 — CID 10069829

IUPAC1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-6-4-3-5-7-13)22-18(23)21-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKeyRWHAAMDOMGVFSN-IRXDYDNUSA-N
MW405.29 g/mol
LogP4.46
Rot. Bonds3

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

1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10069829) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10069829
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-6-4-3-5-7-13)22-18(23)21-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKeyRWHAAMDOMGVFSN-IRXDYDNUSA-N
XLogP4.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

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
3-(4-bromo-2-chlorophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10048862
1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10024223
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 10250023
1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10316124
1-(2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10316508
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-fluorophenyl)urea
CID 10337554
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea
CID 10386388
1-(4-bromo-2-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10387337
1-((4S,5S)-2,2-Dimethyl-4-phenyl-[1,3]dioxan-5-yl)-3-(2-iodo-phenyl)-urea
CID 11744563
1-(2-Bromo-phenyl)-3-((4S,5S)-2,2-dimethyl-4-phenyl-[1,3]dioxan-5-yl)-thiourea
CID 44393273

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10069829) is 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is RWHAAMDOMGVFSN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-6-4-3-5-7-13)22-18(23)21-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea has a molecular weight of 405.29 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10069829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).