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

C19H21BrN2O3 — CID 10024223

IUPAC1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-7-4-3-5-8-13)22-18(23)21-15-10-6-9-14(20)11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKeyCWIGKMNWNMFGJY-IRXDYDNUSA-N
MW405.29 g/mol
LogP4.46
Rot. Bonds3

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

1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10024223) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10024223
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-7-4-3-5-8-13)22-18(23)21-15-10-6-9-14(20)11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKeyCWIGKMNWNMFGJY-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10024223) is 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is CWIGKMNWNMFGJY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-7-4-3-5-8-13)22-18(23)21-15-10-6-9-14(20)11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-(3-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-(3-bromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).