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

C22H22Cl2N6O2 — CID 135422816

IUPAC1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
SMILESCCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H22Cl2N6O2/c1-4-32-17-8-5-15(6-9-17)27-21(29-20-25-13(2)11-14(3)26-20)30-22(31)28-16-7-10-18(23)19(24)12-16/h5-12H,4H2,1-3H3,(H3,25,26,27,28,29,30,31)
InChIKeyVDTOPIWSEXONBB-UHFFFAOYSA-N
MW473.36 g/mol
LogP5.72
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea (PubChem CID 135422816) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
PubChem CID135422816
Molecular FormulaC22H22Cl2N6O2
Molecular Weight473.36 g/mol
Exact Mass472.12
IUPAC Name1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
SMILESCCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H22Cl2N6O2/c1-4-32-17-8-5-15(6-9-17)27-21(29-20-25-13(2)11-14(3)26-20)30-22(31)28-16-7-10-18(23)19(24)12-16/h5-12H,4H2,1-3H3,(H3,25,26,27,28,29,30,31)
InChIKeyVDTOPIWSEXONBB-UHFFFAOYSA-N
XLogP5.72
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.72
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-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
CID 135500429
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
CID 135465299
1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 135512957
N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135516412
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135516398
2-chloro-N-[(4-ethoxyphenyl)carbamoyl]acetamide
CID 12585306
N-(3,4-dichlorophenyl)-3-(4-ethoxyphenyl)propanamide
CID 19226004
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615
N-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 135487585
N-(3,4-dichlorophenyl)-N'-[(Z)-(4-ethoxyphenyl)methylideneamino]propanediamide
CID 5440770
N-(4-ethoxyphenyl)-2-(2,3,4,6-tetrachlorophenoxy)acetamide
CID 45050935

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea (CID 135422816) is 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea is CCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea?
The InChIKey is VDTOPIWSEXONBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c1-4-32-17-8-5-15(6-9-17)27-21(29-20-25-13(2)11-14(3)26-20)30-22(31)28-16-7-10-18(23)19(24)12-16/h5-12H,4H2,1-3H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea?
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea has a molecular weight of 473.36 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea is sourced from PubChem (CID 135422816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).