1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea

C21H31N5O2 — CID 51929909

IUPAC1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESC[C@H]1CN(C(C)(C)CNC(=O)NCc2cnn(-c3ccccc3)c2)C[C@H](C)O1
InChIInChI=1S/C21H31N5O2/c1-16-12-25(13-17(2)28-16)21(3,4)15-23-20(27)22-10-18-11-24-26(14-18)19-8-6-5-7-9-19/h5-9,11,14,16-17H,10,12-13,15H2,1-4H3,(H2,22,23,27)/t16-,17-/m0/s1
InChIKeyPVRMXGKOPGFWNA-IRXDYDNUSA-N
MW385.51 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea

1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 51929909) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID51929909
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESC[C@H]1CN(C(C)(C)CNC(=O)NCc2cnn(-c3ccccc3)c2)C[C@H](C)O1
InChIInChI=1S/C21H31N5O2/c1-16-12-25(13-17(2)28-16)21(3,4)15-23-20(27)22-10-18-11-24-26(14-18)19-8-6-5-7-9-19/h5-9,11,14,16-17H,10,12-13,15H2,1-4H3,(H2,22,23,27)/t16-,17-/m0/s1
InChIKeyPVRMXGKOPGFWNA-IRXDYDNUSA-N
XLogP2.56
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea with MolForge

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Related Compounds

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 32720733
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38202597
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 110936520
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 49170952
1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 99792880
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
(2R)-2-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-4-carboxamide
CID 95280201
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
CID 84589243
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 64892585
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94067419

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (CID 51929909) is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is C[C@H]1CN(C(C)(C)CNC(=O)NCc2cnn(-c3ccccc3)c2)C[C@H](C)O1.
What is the InChIKey of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is PVRMXGKOPGFWNA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16-12-25(13-17(2)28-16)21(3,4)15-23-20(27)22-10-18-11-24-26(14-18)19-8-6-5-7-9-19/h5-9,11,14,16-17H,10,12-13,15H2,1-4H3,(H2,22,23,27)/t16-,17-/m0/s1.
What are the key properties of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 385.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 51929909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).