N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline

C12H12ClN3O — CID 167053365

IUPACN-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cnc(Cl)nc2)cc1
InChIInChI=1S/C12H12ClN3O/c1-17-11-4-2-10(3-5-11)14-6-9-7-15-12(13)16-8-9/h2-5,7-8,14H,6H2,1H3
InChIKeyLLOORQZEDCKUTM-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.75
Rot. Bonds4

About N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline

N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline (PubChem CID 167053365) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline
PubChem CID167053365
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cnc(Cl)nc2)cc1
InChIInChI=1S/C12H12ClN3O/c1-17-11-4-2-10(3-5-11)14-6-9-7-15-12(13)16-8-9/h2-5,7-8,14H,6H2,1H3
InChIKeyLLOORQZEDCKUTM-UHFFFAOYSA-N
XLogP2.75
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936317
4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 142720853
2,6-dichloro-4-[(4-methoxyanilino)methyl]phenol
CID 126119272
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
4-methoxy-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline
CID 62403164
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
N-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190354
4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
4-methoxy-N-[[6-[(4-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 23539990
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
6-[(4-methoxyanilino)methyl]pyridin-3-amine
CID 105486831

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline (CID 167053365) is N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline is COc1ccc(NCc2cnc(Cl)nc2)cc1.
What is the InChIKey of N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline?
The InChIKey is LLOORQZEDCKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-17-11-4-2-10(3-5-11)14-6-9-7-15-12(13)16-8-9/h2-5,7-8,14H,6H2,1H3.
What are the key properties of N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline?
N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline has a molecular weight of 249.70 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 167053365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).