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

C19H21IN2O3 — CID 11744563

IUPAC1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H21IN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKeySRKWVNGRLCTQNV-IRXDYDNUSA-N
MW452.29 g/mol
LogP4.31
Rot. Bonds3

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

1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea (PubChem CID 11744563) has the molecular formula C19H21IN2O3 and a molecular weight of 452.29 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea
PubChem CID11744563
Molecular FormulaC19H21IN2O3
Molecular Weight452.29 g/mol
Exact Mass452.06
IUPAC Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
InChIInChI=1S/C19H21IN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
InChIKeySRKWVNGRLCTQNV-IRXDYDNUSA-N
XLogP4.31
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-iodophenyl)urea?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea (CID 11744563) is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea is CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea?
The InChIKey is SRKWVNGRLCTQNV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21IN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea?
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-iodophenyl)urea has a molecular weight of 452.29 g/mol, XLogP of 4.31, 3 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-iodophenyl)urea is sourced from PubChem (CID 11744563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).