1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

C20H27N5O — CID 86986935

IUPAC1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2ccc(N3CCN(C)CC3)nc2)c1
InChIInChI=1S/C20H27N5O/c1-15-10-16(2)12-18(11-15)23-20(26)22-14-17-4-5-19(21-13-17)25-8-6-24(3)7-9-25/h4-5,10-13H,6-9,14H2,1-3H3,(H2,22,23,26)
InChIKeyQDYCKLHUBAFIQM-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.77
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 86986935) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
PubChem CID86986935
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2ccc(N3CCN(C)CC3)nc2)c1
InChIInChI=1S/C20H27N5O/c1-15-10-16(2)12-18(11-15)23-20(26)22-14-17-4-5-19(21-13-17)25-8-6-24(3)7-9-25/h4-5,10-13H,6-9,14H2,1-3H3,(H2,22,23,26)
InChIKeyQDYCKLHUBAFIQM-UHFFFAOYSA-N
XLogP2.77
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-(4-fluoro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86987548
1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986581
1-(furan-3-ylmethyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 51084129
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 127273919
2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
3,5-dimethoxy-4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
CID 31007571
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775
2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylcarbamoylamino]-N,2-diphenylacetamide
CID 55911766
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703
1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86875693
2-[(3-methylphenyl)carbamoylamino]-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]acetamide
CID 87045751
3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
CID 120504383

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (CID 86986935) is 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is Cc1cc(C)cc(NC(=O)NCc2ccc(N3CCN(C)CC3)nc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is QDYCKLHUBAFIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-10-16(2)12-18(11-15)23-20(26)22-14-17-4-5-19(21-13-17)25-8-6-24(3)7-9-25/h4-5,10-13H,6-9,14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 353.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 86986935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).