1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea

C23H26N6O — CID 90545509

IUPAC1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCCc1ccc(NC(=O)Nc2cc(N3CCN(c4ccccc4)CC3)ncn2)cc1
InChIInChI=1S/C23H26N6O/c1-2-18-8-10-19(11-9-18)26-23(30)27-21-16-22(25-17-24-21)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,16-17H,2,12-15H2,1H3,(H2,24,25,26,27,30)
InChIKeyBLOSNRVROOWMCU-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.01
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea

1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 90545509) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID90545509
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCCc1ccc(NC(=O)Nc2cc(N3CCN(c4ccccc4)CC3)ncn2)cc1
InChIInChI=1S/C23H26N6O/c1-2-18-8-10-19(11-9-18)26-23(30)27-21-16-22(25-17-24-21)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,16-17H,2,12-15H2,1H3,(H2,24,25,26,27,30)
InChIKeyBLOSNRVROOWMCU-UHFFFAOYSA-N
XLogP4.01
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90545480
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
2-(4-phenylphenyl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90545188
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-cyclopentyl-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545517
N-(4-ethylphenyl)-4-(6-phenylpyrimidin-4-yl)piperazine-1-carboxamide
CID 53104085
N-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109215237
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
3,4,5-trimethoxy-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545207
N-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 80754206
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]cyclohexanecarboxamide
CID 90545334

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 90545509) is 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea is CCc1ccc(NC(=O)Nc2cc(N3CCN(c4ccccc4)CC3)ncn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is BLOSNRVROOWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-18-8-10-19(11-9-18)26-23(30)27-21-16-22(25-17-24-21)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,16-17H,2,12-15H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 402.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 90545509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).