1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea

C17H27N3O3 — CID 97259794

IUPAC1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCO[C@@H](CC(C)C)C2)c(C)n1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-14-10-13(7-8-23-14)19-17(21)20-15-5-6-16(22-4)18-12(15)3/h5-6,11,13-14H,7-10H2,1-4H3,(H2,19,20,21)/t13-,14-/m0/s1
InChIKeySZYQPMZYOFUASH-KBPBESRZSA-N
MW321.42 g/mol
LogP3.11
Rot. Bonds5

About 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea

1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea (PubChem CID 97259794) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea.

Molecular Properties

Compound Name1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea
PubChem CID97259794
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCO[C@@H](CC(C)C)C2)c(C)n1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-14-10-13(7-8-23-14)19-17(21)20-15-5-6-16(22-4)18-12(15)3/h5-6,11,13-14H,7-10H2,1-4H3,(H2,19,20,21)/t13-,14-/m0/s1
InChIKeySZYQPMZYOFUASH-KBPBESRZSA-N
XLogP3.11
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea?
The IUPAC name of 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea (CID 97259794) is 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea.
What is the SMILES notation for 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea?
The canonical SMILES for 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea is COc1ccc(NC(=O)N[C@H]2CCO[C@@H](CC(C)C)C2)c(C)n1.
What is the InChIKey of 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea?
The InChIKey is SZYQPMZYOFUASH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)9-14-10-13(7-8-23-14)19-17(21)20-15-5-6-16(22-4)18-12(15)3/h5-6,11,13-14H,7-10H2,1-4H3,(H2,19,20,21)/t13-,14-/m0/s1.
What are the key properties of 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea?
1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea has a molecular weight of 321.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2-methyl-3-pyridinyl)-3-[(2S,4S)-2-(2-methylpropyl)oxan-4-yl]urea is sourced from PubChem (CID 97259794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).