1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea

C23H25FN6O — CID 90545857

IUPAC1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)cc1F
InChIInChI=1S/C23H25FN6O/c1-17-7-8-19(13-20(17)24)27-23(31)28-21-14-22(26-16-25-21)30-11-9-29(10-12-30)15-18-5-3-2-4-6-18/h2-8,13-14,16H,9-12,15H2,1H3,(H2,25,26,27,28,31)
InChIKeyFKZNBESNHBMTLP-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.89
Rot. Bonds5

About 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 90545857) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID90545857
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)cc1F
InChIInChI=1S/C23H25FN6O/c1-17-7-8-19(13-20(17)24)27-23(31)28-21-14-22(26-16-25-21)30-11-9-29(10-12-30)15-18-5-3-2-4-6-18/h2-8,13-14,16H,9-12,15H2,1H3,(H2,25,26,27,28,31)
InChIKeyFKZNBESNHBMTLP-UHFFFAOYSA-N
XLogP3.89
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
CID 90545898
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56921964

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 90545857) is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)cc1F.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is FKZNBESNHBMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-17-7-8-19(13-20(17)24)27-23(31)28-21-14-22(26-16-25-21)30-11-9-29(10-12-30)15-18-5-3-2-4-6-18/h2-8,13-14,16H,9-12,15H2,1H3,(H2,25,26,27,28,31).
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 420.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 90545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).