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

C25H26N2O3 — CID 10386388

IUPAC1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C25H26N2O3/c1-25(2)29-17-22(23(30-25)19-13-7-4-8-14-19)27-24(28)26-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-16,22-23H,17H2,1-2H3,(H2,26,27,28)/t22-,23-/m0/s1
InChIKeyCHAUTNUHONEVFB-GOTSBHOMSA-N
MW402.49 g/mol
LogP5.37
Rot. Bonds4

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

1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea (PubChem CID 10386388) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea
PubChem CID10386388
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C25H26N2O3/c1-25(2)29-17-22(23(30-25)19-13-7-4-8-14-19)27-24(28)26-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-16,22-23H,17H2,1-2H3,(H2,26,27,28)/t22-,23-/m0/s1
InChIKeyCHAUTNUHONEVFB-GOTSBHOMSA-N
XLogP5.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea (CID 10386388) is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea is CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea?
The InChIKey is CHAUTNUHONEVFB-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-25(2)29-17-22(23(30-25)19-13-7-4-8-14-19)27-24(28)26-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-16,22-23H,17H2,1-2H3,(H2,26,27,28)/t22-,23-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea?
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea has a molecular weight of 402.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 10386388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).