1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

C17H32N6O — CID 96518734

IUPAC1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
SMILESCc1nn(C)c(C)c1C[C@H](C)NC(=O)NC[C@@H]1CN(C)CCN1C
InChIInChI=1S/C17H32N6O/c1-12(9-16-13(2)20-23(6)14(16)3)19-17(24)18-10-15-11-21(4)7-8-22(15)5/h12,15H,7-11H2,1-6H3,(H2,18,19,24)/t12-,15+/m0/s1
InChIKeyIAJYLNFDKGGJGL-SWLSCSKDSA-N
MW336.48 g/mol
LogP0.51
Rot. Bonds5

About 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (PubChem CID 96518734) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
PubChem CID96518734
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
SMILESCc1nn(C)c(C)c1C[C@H](C)NC(=O)NC[C@@H]1CN(C)CCN1C
InChIInChI=1S/C17H32N6O/c1-12(9-16-13(2)20-23(6)14(16)3)19-17(24)18-10-15-11-21(4)7-8-22(15)5/h12,15H,7-11H2,1-6H3,(H2,18,19,24)/t12-,15+/m0/s1
InChIKeyIAJYLNFDKGGJGL-SWLSCSKDSA-N
XLogP0.51
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
1-(2-hydroxypentyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111508005
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122146158
(2R)-2-(hydroxymethyl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 95967699
(2S)-2-(hydroxymethyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 111508000
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 71989902
1-(2-hydroxy-3-phenylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111482812
1-[2-(2-methylphenyl)cyclopropyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 84585038
5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63897507
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
3-amino-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 120501674

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The IUPAC name of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (CID 96518734) is 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The canonical SMILES for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is Cc1nn(C)c(C)c1C[C@H](C)NC(=O)NC[C@@H]1CN(C)CCN1C.
What is the InChIKey of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The InChIKey is IAJYLNFDKGGJGL-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H32N6O/c1-12(9-16-13(2)20-23(6)14(16)3)19-17(24)18-10-15-11-21(4)7-8-22(15)5/h12,15H,7-11H2,1-6H3,(H2,18,19,24)/t12-,15+/m0/s1.
What are the key properties of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea has a molecular weight of 336.48 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 96518734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).