N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine

C15H17Cl2N3O — CID 62756617

IUPACN-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(Cc2ccc(Cl)cc2Cl)nc1
InChIInChI=1S/C15H17Cl2N3O/c1-21-5-4-18-8-11-9-19-15(20-10-11)6-12-2-3-13(16)7-14(12)17/h2-3,7,9-10,18H,4-6,8H2,1H3
InChIKeyKGPPUMJKFGGVML-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.11
Rot. Bonds7

About N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine

N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine (PubChem CID 62756617) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
PubChem CID62756617
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(Cc2ccc(Cl)cc2Cl)nc1
InChIInChI=1S/C15H17Cl2N3O/c1-21-5-4-18-8-11-9-19-15(20-10-11)6-12-2-3-13(16)7-14(12)17/h2-3,7,9-10,18H,4-6,8H2,1H3
InChIKeyKGPPUMJKFGGVML-UHFFFAOYSA-N
XLogP3.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(3-fluorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62757699
N-[[2-(2-chlorophenyl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62755352
N-[[2-(2,2-dimethylpropyl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 63891754
2-methoxy-N-[[2-(2-phenylethyl)pyrimidin-5-yl]methyl]ethanamine
CID 62755354
N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine
CID 67892827
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
2-methoxy-N-[[2-(methylsulfonylmethyl)pyrimidin-5-yl]methyl]ethanamine
CID 62755886
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 63109417
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 17212686
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methoxyethanamine
CID 102536065

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine (CID 62756617) is N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(Cc2ccc(Cl)cc2Cl)nc1.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is KGPPUMJKFGGVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-21-5-4-18-8-11-9-19-15(20-10-11)6-12-2-3-13(16)7-14(12)17/h2-3,7,9-10,18H,4-6,8H2,1H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine?
N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 326.23 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 62756617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).