1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C17H27N5O2 — CID 94026803

IUPAC1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN1CCN(c2cc(CNC(=O)NC[C@@H]3CCCO3)ccn2)CC1
InChIInChI=1S/C17H27N5O2/c1-21-6-8-22(9-7-21)16-11-14(4-5-18-16)12-19-17(23)20-13-15-3-2-10-24-15/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyNXJGXXAGHFIULL-HNNXBMFYSA-N
MW333.44 g/mol
LogP0.81
Rot. Bonds5

About 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 94026803) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID94026803
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN1CCN(c2cc(CNC(=O)NC[C@@H]3CCCO3)ccn2)CC1
InChIInChI=1S/C17H27N5O2/c1-21-6-8-22(9-7-21)16-11-14(4-5-18-16)12-19-17(23)20-13-15-3-2-10-24-15/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyNXJGXXAGHFIULL-HNNXBMFYSA-N
XLogP0.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111138000
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55742798
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457
1-(oxolan-2-ylmethyl)-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]urea
CID 91812788
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488
3-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;trihydrochloride
CID 119901475
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
(2S)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 94889865
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
1-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 122274126

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 94026803) is 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is CN1CCN(c2cc(CNC(=O)NC[C@@H]3CCCO3)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is NXJGXXAGHFIULL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-21-6-8-22(9-7-21)16-11-14(4-5-18-16)12-19-17(23)20-13-15-3-2-10-24-15/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 333.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94026803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).