1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea

C13H11Cl2N3O — CID 47400753

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1cccnc1Cl
InChIInChI=1S/C13H11Cl2N3O/c14-10-5-3-9(4-6-10)8-17-13(19)18-11-2-1-7-16-12(11)15/h1-7H,8H2,(H2,17,18,19)
InChIKeyVQIHGUYEQJFUNZ-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.71
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea

1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea (PubChem CID 47400753) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea
PubChem CID47400753
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1cccnc1Cl
InChIInChI=1S/C13H11Cl2N3O/c14-10-5-3-9(4-6-10)8-17-13(19)18-11-2-1-7-16-12(11)15/h1-7H,8H2,(H2,17,18,19)
InChIKeyVQIHGUYEQJFUNZ-UHFFFAOYSA-N
XLogP3.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108899241
1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea
CID 47400847
1-(2-chloro-3-pyridinyl)-3-(3-oxobutyl)urea
CID 108895086
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
1-(2-chloro-3-pyridinyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880972
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18208255
1-(2-chloro-3-pyridinyl)-3-(cyclohexylmethyl)urea
CID 108902883
1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 75457749
1-[(4-chlorophenyl)methyl]-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]urea
CID 91817173
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111486854

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea (CID 47400753) is 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea is O=C(NCc1ccc(Cl)cc1)Nc1cccnc1Cl.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea?
The InChIKey is VQIHGUYEQJFUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c14-10-5-3-9(4-6-10)8-17-13(19)18-11-2-1-7-16-12(11)15/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea?
1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea has a molecular weight of 296.16 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea is sourced from PubChem (CID 47400753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).