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

C22H23ClN6O2 — CID 17089048

IUPAC1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea
SMILESCOc1ccccc1C/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C22H23ClN6O2/c1-14-11-15(2)26-21(25-14)28-20(24-13-16-7-4-5-10-19(16)31-3)29-22(30)27-18-9-6-8-17(23)12-18/h4-12H,13H2,1-3H3,(H3,24,25,26,27,28,29,30)
InChIKeyFESDPJLIKJEFLZ-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.55
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea (PubChem CID 17089048) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea
PubChem CID17089048
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea
SMILESCOc1ccccc1C/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C22H23ClN6O2/c1-14-11-15(2)26-21(25-14)28-20(24-13-16-7-4-5-10-19(16)31-3)29-22(30)27-18-9-6-8-17(23)12-18/h4-12H,13H2,1-3H3,(H3,24,25,26,27,28,29,30)
InChIKeyFESDPJLIKJEFLZ-UHFFFAOYSA-N
XLogP4.55
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(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'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895
N-(3-chlorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109330950
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089041
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089012
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 17089381

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea (CID 17089048) is 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea is COc1ccccc1C/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea?
The InChIKey is FESDPJLIKJEFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-14-11-15(2)26-21(25-14)28-20(24-13-16-7-4-5-10-19(16)31-3)29-22(30)27-18-9-6-8-17(23)12-18/h4-12H,13H2,1-3H3,(H3,24,25,26,27,28,29,30).
What are the key properties of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea?
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea has a molecular weight of 438.92 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea is sourced from PubChem (CID 17089048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).