3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea

C19H22N6O2 — CID 125168244

IUPAC3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
SMILESCn1nc2cccc(NC(=O)N(Cc3ccccn3)C[C@@H]3CCCO3)c2n1
InChIInChI=1S/C19H22N6O2/c1-24-22-17-9-4-8-16(18(17)23-24)21-19(26)25(13-15-7-5-11-27-15)12-14-6-2-3-10-20-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3,(H,21,26)/t15-/m0/s1
InChIKeyRLGHCRPCHWYNGR-HNNXBMFYSA-N
MW366.43 g/mol
LogP2.58
Rot. Bonds5

About 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea

3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea (PubChem CID 125168244) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
PubChem CID125168244
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
SMILESCn1nc2cccc(NC(=O)N(Cc3ccccn3)C[C@@H]3CCCO3)c2n1
InChIInChI=1S/C19H22N6O2/c1-24-22-17-9-4-8-16(18(17)23-24)21-19(26)25(13-15-7-5-11-27-15)12-14-6-2-3-10-20-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3,(H,21,26)/t15-/m0/s1
InChIKeyRLGHCRPCHWYNGR-HNNXBMFYSA-N
XLogP2.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea with MolForge

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Related Compounds

3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
CID 97434919
1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-quinolin-8-ylurea
CID 95152122
3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 119066058
3-[(2-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121499245
1,4,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)indole-2-carboxamide
CID 46979247
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 47000481
N-(oxolan-2-ylmethyl)-2-(prop-2-enylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 50984302
5-methoxy-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-2-ylmethyl)indole-2-carboxamide
CID 97152220
2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 95129192
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
N-(1,5-dimethylpyrazol-4-yl)-2-[oxolan-2-ylmethyl(pyridin-2-ylmethyl)amino]acetamide
CID 135104742
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea (CID 125168244) is 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea is Cn1nc2cccc(NC(=O)N(Cc3ccccn3)C[C@@H]3CCCO3)c2n1.
What is the InChIKey of 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
The InChIKey is RLGHCRPCHWYNGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-24-22-17-9-4-8-16(18(17)23-24)21-19(26)25(13-15-7-5-11-27-15)12-14-6-2-3-10-20-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3,(H,21,26)/t15-/m0/s1.
What are the key properties of 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea?
3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea has a molecular weight of 366.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbenzotriazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 125168244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).