1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea

C21H28N4O2 — CID 99812237

IUPAC1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea
SMILESCc1ccc(Oc2ccc(NC(=O)N(C)C3[C@H](C)CCC[C@@H]3C)cc2)nn1
InChIInChI=1S/C21H28N4O2/c1-14-6-5-7-15(2)20(14)25(4)21(26)22-17-9-11-18(12-10-17)27-19-13-8-16(3)23-24-19/h8-15,20H,5-7H2,1-4H3,(H,22,26)/t14-,15+,20?
InChIKeyRGPQGVSMZRDIDZ-DBIVSCPCSA-N
MW368.48 g/mol
LogP4.87
Rot. Bonds4

About 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea

1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea (PubChem CID 99812237) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea
PubChem CID99812237
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea
SMILESCc1ccc(Oc2ccc(NC(=O)N(C)C3[C@H](C)CCC[C@@H]3C)cc2)nn1
InChIInChI=1S/C21H28N4O2/c1-14-6-5-7-15(2)20(14)25(4)21(26)22-17-9-11-18(12-10-17)27-19-13-8-16(3)23-24-19/h8-15,20H,5-7H2,1-4H3,(H,22,26)/t14-,15+,20?
InChIKeyRGPQGVSMZRDIDZ-DBIVSCPCSA-N
XLogP4.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea (CID 99812237) is 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea is Cc1ccc(Oc2ccc(NC(=O)N(C)C3[C@H](C)CCC[C@@H]3C)cc2)nn1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea?
The InChIKey is RGPQGVSMZRDIDZ-DBIVSCPCSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-6-5-7-15(2)20(14)25(4)21(26)22-17-9-11-18(12-10-17)27-19-13-8-16(3)23-24-19/h8-15,20H,5-7H2,1-4H3,(H,22,26)/t14-,15+,20?.
What are the key properties of 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea?
1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea has a molecular weight of 368.48 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylcyclohexyl]-1-methyl-3-[4-(6-methylpyridazin-3-yl)oxyphenyl]urea is sourced from PubChem (CID 99812237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).