1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea

C17H21N5O — CID 48759640

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
SMILESCN1CCN(c2ccc(NC(=O)Nc3cccnc3)cc2)CC1
InChIInChI=1S/C17H21N5O/c1-21-9-11-22(12-10-21)16-6-4-14(5-7-16)19-17(23)20-15-3-2-8-18-13-15/h2-8,13H,9-12H2,1H3,(H2,19,20,23)
InChIKeyMMXFLPCYDAVBEU-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.48
Rot. Bonds3

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea (PubChem CID 48759640) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
PubChem CID48759640
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
SMILESCN1CCN(c2ccc(NC(=O)Nc3cccnc3)cc2)CC1
InChIInChI=1S/C17H21N5O/c1-21-9-11-22(12-10-21)16-6-4-14(5-7-16)19-17(23)20-15-3-2-8-18-13-15/h2-8,13H,9-12H2,1H3,(H2,19,20,23)
InChIKeyMMXFLPCYDAVBEU-UHFFFAOYSA-N
XLogP2.48
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110425405
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-3-ylmethylamino)acetamide
CID 108999433
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(1,2-oxazol-5-yl)urea
CID 108814112
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea (CID 48759640) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea is CN1CCN(c2ccc(NC(=O)Nc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea?
The InChIKey is MMXFLPCYDAVBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-21-9-11-22(12-10-21)16-6-4-14(5-7-16)19-17(23)20-15-3-2-8-18-13-15/h2-8,13H,9-12H2,1H3,(H2,19,20,23).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea has a molecular weight of 311.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 48759640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).