1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea

C22H23FN6O — CID 17089446

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H23FN6O/c1-14-4-10-19(11-5-14)27-22(30)29-20(24-13-17-6-8-18(23)9-7-17)28-21-25-15(2)12-16(3)26-21/h4-12H,13H2,1-3H3,(H3,24,25,26,27,28,29,30)
InChIKeyWTNSASHYPACRAZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.33
Rot. Bonds4

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea (PubChem CID 17089446) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
PubChem CID17089446
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H23FN6O/c1-14-4-10-19(11-5-14)27-22(30)29-20(24-13-17-6-8-18(23)9-7-17)28-21-25-15(2)12-16(3)26-21/h4-12H,13H2,1-3H3,(H3,24,25,26,27,28,29,30)
InChIKeyWTNSASHYPACRAZ-UHFFFAOYSA-N
XLogP4.33
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089350
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17038124
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea
CID 17088965
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea
CID 17089811

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea (CID 17089446) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea?
The InChIKey is WTNSASHYPACRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-14-4-10-19(11-5-14)27-22(30)29-20(24-13-17-6-8-18(23)9-7-17)28-21-25-15(2)12-16(3)26-21/h4-12H,13H2,1-3H3,(H3,24,25,26,27,28,29,30).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea has a molecular weight of 406.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 17089446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).