1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea

C19H26N4O2 — CID 100630575

IUPAC1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1cccc(C)c1[C@@H](C)NC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H26N4O2/c1-12-6-5-7-13(2)17(12)14(3)21-19(24)22-16-8-9-25-18(16)15-10-20-23(4)11-15/h5-7,10-11,14,16,18H,8-9H2,1-4H3,(H2,21,22,24)/t14-,16+,18-/m1/s1
InChIKeySXHUSXPXAGWJMX-UWWQBHOKSA-N
MW342.44 g/mol
LogP2.93
Rot. Bonds4

About 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea

1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 100630575) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID100630575
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1cccc(C)c1[C@@H](C)NC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H26N4O2/c1-12-6-5-7-13(2)17(12)14(3)21-19(24)22-16-8-9-25-18(16)15-10-20-23(4)11-15/h5-7,10-11,14,16,18H,8-9H2,1-4H3,(H2,21,22,24)/t14-,16+,18-/m1/s1
InChIKeySXHUSXPXAGWJMX-UWWQBHOKSA-N
XLogP2.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea (CID 100630575) is 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea is Cc1cccc(C)c1[C@@H](C)NC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1.
What is the InChIKey of 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is SXHUSXPXAGWJMX-UWWQBHOKSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-12-6-5-7-13(2)17(12)14(3)21-19(24)22-16-8-9-25-18(16)15-10-20-23(4)11-15/h5-7,10-11,14,16,18H,8-9H2,1-4H3,(H2,21,22,24)/t14-,16+,18-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea?
1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 342.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,6-dimethylphenyl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 100630575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).