N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine

C15H17ClFN3O — CID 63022499

IUPACN-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccnc(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H17ClFN3O/c1-21-8-7-18-10-11-5-6-19-15(20-11)9-12-13(16)3-2-4-14(12)17/h2-6,18H,7-10H2,1H3
InChIKeyUVQWLAKAFFRRNU-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.60
Rot. Bonds7

About N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine

N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63022499) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine
PubChem CID63022499
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC NameN-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccnc(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H17ClFN3O/c1-21-8-7-18-10-11-5-6-19-15(20-11)9-12-13(16)3-2-4-14(12)17/h2-6,18H,7-10H2,1H3
InChIKeyUVQWLAKAFFRRNU-UHFFFAOYSA-N
XLogP2.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.60
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-4-yl]methyl]-2-methoxyethanamine
CID 62748294
2-methoxy-N-[[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]methyl]ethanamine
CID 62748475
N-[[2-(2-chlorophenyl)pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 62748837
N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 82805536
2-methoxy-N-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]methyl]ethanamine
CID 62795534
N-[[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 106815497
2-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 63022494
1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
CID 82806848
2-[(2-chloro-6-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112683507
1-[2-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-methylmethanamine
CID 63022672
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
N-[[2-chloro-6-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320091

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine (CID 63022499) is N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine is COCCNCc1ccnc(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is UVQWLAKAFFRRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-21-8-7-18-10-11-5-6-19-15(20-11)9-12-13(16)3-2-4-14(12)17/h2-6,18H,7-10H2,1H3.
What are the key properties of N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine?
N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 309.77 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63022499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).