3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea

C13H12ClN3O — CID 134114152

IUPAC3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1ccnc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H12ClN3O/c1-17(11-5-3-2-4-6-11)13(18)16-10-7-8-15-12(14)9-10/h2-9H,1H3,(H,15,16,18)
InChIKeyKLKFVPVUAQELIJ-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.40
Rot. Bonds2

About 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea

3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea (PubChem CID 134114152) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea
PubChem CID134114152
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1ccnc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H12ClN3O/c1-17(11-5-3-2-4-6-11)13(18)16-10-7-8-15-12(14)9-10/h2-9H,1H3,(H,15,16,18)
InChIKeyKLKFVPVUAQELIJ-UHFFFAOYSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[methyl(phenyl)carbamoyl]amino]benzoic acid
CID 61398621
1-methyl-1-phenyl-3-quinolin-3-ylurea
CID 886905
1-methyl-3-[2-(oxolan-3-yloxy)-4-pyridinyl]-1-phenylurea
CID 138004617
N,N'-bis(2-chloro-4-pyridinyl)propanediamide
CID 86045636
3-(4-aminophenyl)-1-methyl-1-phenylurea
CID 43468906
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
1-methyl-1-phenyl-3-(1,3-thiazol-2-yl)urea
CID 34880183
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenylurea
CID 126146253
2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429218
2-[5-[[methyl(phenyl)carbamoyl]amino]-2-pyridinyl]acetic acid
CID 107340396
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea (CID 134114152) is 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea is CN(C(=O)Nc1ccnc(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea?
The InChIKey is KLKFVPVUAQELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-17(11-5-3-2-4-6-11)13(18)16-10-7-8-15-12(14)9-10/h2-9H,1H3,(H,15,16,18).
What are the key properties of 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea?
3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea has a molecular weight of 261.71 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-1-methyl-1-phenylurea is sourced from PubChem (CID 134114152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).