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

C18H23ClN6O3 — CID 17088922

IUPAC1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
SMILESCOC(C/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1)OC
InChIInChI=1S/C18H23ClN6O3/c1-11-8-12(2)22-17(21-11)24-16(20-10-15(27-3)28-4)25-18(26)23-14-7-5-6-13(19)9-14/h5-9,15H,10H2,1-4H3,(H3,20,21,22,23,24,25,26)
InChIKeyRDVHNHPMWHEQQZ-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.96
Rot. Bonds6

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

1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea (PubChem CID 17088922) has the molecular formula C18H23ClN6O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
PubChem CID17088922
Molecular FormulaC18H23ClN6O3
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
SMILESCOC(C/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1)OC
InChIInChI=1S/C18H23ClN6O3/c1-11-8-12(2)22-17(21-11)24-16(20-10-15(27-3)28-4)25-18(26)23-14-7-5-6-13(19)9-14/h5-9,15H,10H2,1-4H3,(H3,20,21,22,23,24,25,26)
InChIKeyRDVHNHPMWHEQQZ-UHFFFAOYSA-N
XLogP2.96
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
CID 17090040
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea
CID 17089048
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 135512957
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea
CID 17089811
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea (CID 17088922) is 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea is COC(C/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1)OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
The InChIKey is RDVHNHPMWHEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3/c1-11-8-12(2)22-17(21-11)24-16(20-10-15(27-3)28-4)25-18(26)23-14-7-5-6-13(19)9-14/h5-9,15H,10H2,1-4H3,(H3,20,21,22,23,24,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?
1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea has a molecular weight of 406.87 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea is sourced from PubChem (CID 17088922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).