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

C15H16ClN3O3 — CID 108896855

IUPAC1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(Cl)ccn2)cc1OC
InChIInChI=1S/C15H16ClN3O3/c1-21-12-4-3-10(7-13(12)22-2)9-18-15(20)19-14-8-11(16)5-6-17-14/h3-8H,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyAVVNGCWEFSHUKW-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.07
Rot. Bonds5

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

1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 108896855) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID108896855
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(Cl)ccn2)cc1OC
InChIInChI=1S/C15H16ClN3O3/c1-21-12-4-3-10(7-13(12)22-2)9-18-15(20)19-14-8-11(16)5-6-17-14/h3-8H,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyAVVNGCWEFSHUKW-UHFFFAOYSA-N
XLogP3.07
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-pyrazin-2-ylurea
CID 110492414
1-benzyl-3-(4-chloro-2-pyridinyl)urea
CID 108871348
4-chloro-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]pyridine-2-carboxamide
CID 9269080
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
1-(4-chloro-2-pyridinyl)-3-[(2-methylphenyl)methyl]urea
CID 108897307
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896725
1-[2-(3-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970763
2-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309906
1-[(2-chlorophenyl)methyl]-3-(4-chloro-2-pyridinyl)urea
CID 108897788
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 108896855) is 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cc(Cl)ccn2)cc1OC.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is AVVNGCWEFSHUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-21-12-4-3-10(7-13(12)22-2)9-18-15(20)19-14-8-11(16)5-6-17-14/h3-8H,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 321.76 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 108896855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).