1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine

C14H12ClN3O — CID 102923909

IUPAC1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
SMILESCNC(c1cncnc1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H12ClN3O/c1-16-13(10-6-17-8-18-7-10)12-5-9-3-2-4-11(15)14(9)19-12/h2-8,13,16H,1H3
InChIKeyYRKYKMNDECMESM-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.18
Rot. Bonds3

About 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine

1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine (PubChem CID 102923909) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
PubChem CID102923909
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
SMILESCNC(c1cncnc1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H12ClN3O/c1-16-13(10-6-17-8-18-7-10)12-5-9-3-2-4-11(15)14(9)19-12/h2-8,13,16H,1H3
InChIKeyYRKYKMNDECMESM-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-chloro-1-benzofuran-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 114727533
1-(7-chloro-1-benzofuran-2-yl)-1-(4-methoxyphenyl)-N-methylmethanamine
CID 114727492
1-(7-chloro-1-benzofuran-2-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105048424
1-(4-bromo-3-methylphenyl)-1-(7-chloro-1-benzofuran-2-yl)-N-methylmethanamine
CID 105048574
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 114729070
N-[(7-chloro-1-benzofuran-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105187049
1-(7-chloro-1-benzofuran-2-yl)-1-(2,5-dimethylphenyl)-N-methylmethanamine
CID 105048549
1-(7-chloro-1-benzofuran-2-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 105048530
1-(7-chloro-1-benzofuran-2-yl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
CID 105048406
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 114730954
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)methanamine
CID 105187003
1-(2,3-dichlorophenyl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 115827336

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine (CID 102923909) is 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine is CNC(c1cncnc1)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine?
The InChIKey is YRKYKMNDECMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-16-13(10-6-17-8-18-7-10)12-5-9-3-2-4-11(15)14(9)19-12/h2-8,13,16H,1H3.
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine?
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine has a molecular weight of 273.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-pyrimidin-5-ylmethanamine is sourced from PubChem (CID 102923909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).