1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea

C23H23ClN6O — CID 17078277

IUPAC1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\C2Cc3ccccc3C2)NC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN6O/c1-14-11-15(2)26-21(25-14)29-22(27-20-12-16-5-3-4-6-17(16)13-20)30-23(31)28-19-9-7-18(24)8-10-19/h3-11,20H,12-13H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyJAXRHHZWNNIELF-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.50
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea

1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea (PubChem CID 17078277) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
PubChem CID17078277
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\C2Cc3ccccc3C2)NC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN6O/c1-14-11-15(2)26-21(25-14)29-22(27-20-12-16-5-3-4-6-17(16)13-20)30-23(31)28-19-9-7-18(24)8-10-19/h3-11,20H,12-13H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyJAXRHHZWNNIELF-UHFFFAOYSA-N
XLogP4.50
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.50
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

1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea
CID 17089811
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea
CID 135609969
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
CID 17090040
1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17088922
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea
CID 17089048
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea (CID 17078277) is 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N\C2Cc3ccccc3C2)NC(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
The InChIKey is JAXRHHZWNNIELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-14-11-15(2)26-21(25-14)29-22(27-20-12-16-5-3-4-6-17(16)13-20)30-23(31)28-19-9-7-18(24)8-10-19/h3-11,20H,12-13H2,1-2H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea has a molecular weight of 434.93 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea is sourced from PubChem (CID 17078277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).