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

C17H21ClN6O2 — CID 17090040

IUPAC1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
SMILESCOCC/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C17H21ClN6O2/c1-11-9-12(2)21-16(20-11)23-15(19-7-8-26-3)24-17(25)22-14-6-4-5-13(18)10-14/h4-6,9-10H,7-8H2,1-3H3,(H3,19,20,21,22,23,24,25)
InChIKeyJZGRZERDVXHSJK-UHFFFAOYSA-N
MW376.85 g/mol
LogP2.98
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea (PubChem CID 17090040) has the molecular formula C17H21ClN6O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
PubChem CID17090040
Molecular FormulaC17H21ClN6O2
Molecular Weight376.85 g/mol
Exact Mass376.14
IUPAC Name1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
SMILESCOCC/N=C(\NC(=O)Nc1cccc(Cl)c1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C17H21ClN6O2/c1-11-9-12(2)21-16(20-11)23-15(19-7-8-26-3)24-17(25)22-14-6-4-5-13(18)10-14/h4-6,9-10H,7-8H2,1-3H3,(H3,19,20,21,22,23,24,25)
InChIKeyJZGRZERDVXHSJK-UHFFFAOYSA-N
XLogP2.98
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17088922
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'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 17090042
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
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-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090060
1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 135512957

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea (CID 17090040) is 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea is COCC/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-methoxyethyl)carbamimidoyl]urea?
The InChIKey is JZGRZERDVXHSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2/c1-11-9-12(2)21-16(20-11)23-15(19-7-8-26-3)24-17(25)22-14-6-4-5-13(18)10-14/h4-6,9-10H,7-8H2,1-3H3,(H3,19,20,21,22,23,24,25).
What are the key properties of 1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea?
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea has a molecular weight of 376.85 g/mol, XLogP of 2.98, 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-methoxyethyl)carbamimidoyl]urea is sourced from PubChem (CID 17090040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).